bluuebunny/crossref_metadata_2025 huggingface dataset:
The association between physicians’ attitudes to psychosocial aspects of low back pain and reported clinical behaviour: A complex issue
Authors: Valjakka Anna L. , Salanterä Sanna , Laitila Aarno , Julkunen Juhani , Hagelberg Nora M.
Published: January 2013

Background and aim

Physicians’ attitudes predict clinical decision making and treatment choices, but the association between attitudes and behaviour is complex. Treatment guidelines for non-specific low back pain (LBP) include recommendations of early assessment of psychosocial risk factors forchronic pain, patient education and reassurance. Implication of these principles is demanding, and many patients are not referred for appropriate treatments due to a lack of systematic screening of psychosocial risk factors for chronic pain. Even though health care providers recognise the need for psychosocial assessment in LBP, psychosocial issues are seldom raised in acute settings. The aim of this study is to evaluate how physicians’ attitudes towards assessing psychological issues of LBP patients are associated with their treatment practice, and to assess if their clinical actions follow current treatment guidelines.

Methods

The study was amixed methods study of primary care physicians (n = 55) in Finland. Physicians’ attitudes were measured with a psychological subscale of attitudes to back pain scales for musculoskeletal practitioners (ABS-mp). Treatment practice of LBP was evaluated by as king physicians to describe a typical LBP treatment process and by asking them to solve a LBP patient case. Members of the research team individually evaluated the degree to which psychosocial issues were taken into account in the treatment process and in the patient case answer. Qualitative and quantitative data were combined to examine the role of attitudes in the treatment of LBP.

Results

The attitudes of physicians were generally psychologically oriented. Physicians who addressed to psychosocial issues in their treatment practice were more psychologically oriented in their attitudes than physicians who did not consider psychosocial issues. Only 20% of physicians mentioned psychosocial issues as being a part of the LBP patient’s typical treatment process, while 87% of physicians paid attention to psychosocial issues in the LBP patient case. On the level of the treatment process, radiological investigations were over-represented and pain assessment, patient information and reassurance infrequently performed when compared to LBP guidelines.

Conclusions

Although primary care physicians were generally psychosocially oriented in their attitudes on LBP, psychological issues were inconsistently brought up in their reported clinical behaviour. Physicians recognised the need to assess psychosocial factors. Those who were psychologically oriented in their attitudes were more inclined to take psychosocial issues into account. However on a process level, evaluation and treatment of LBP featured biomechanical principles. LBP guidelines were only partially followed.

Implications

Clinical behaviour of physicians in the treatment of LBP is complex and only partly explained by attitudes.
Epithelial growth factor receptor (EGFR)-inhibition for relief of neuropathic pain–A case series
Authors: Kersten Christian , Cameron Marte Grønlie , Mjåland Svein
Published: January 2013

Background

Neuropathic pain remains a significant challenge with unsatisfactory therapeutic options. Its pathogenesis may involve the neuropathic triad of neuronal, glial and immune cells. Communication between these cells is possibly perpetuated by mitogen-activated protein kinase (MAPK)-signaling. For several years, we successfully treated a rectal cancer patient with the epithelial growth factor receptor (EGFR)-inhibitor cetuximab, for debilitating neuropathic pain due to progressive malignant invasion of the sacral plexus. Here, we report the effect of treatment with various EGFR-inhibitors in five additional patients with severe and long-standing, therapy-resistant neuropathic pain.

Methods

All patients had well-documented neuropathic pain syndromes with the following etiologies: inflammatory polyneuropathy, complex regional pain syndrome type 1, radiculopathy after failed back surgery, malignant invasion of the sacral plexus by bladder cancer, and phantom limb pain. All patients were given intravenous (extracellular) EGFR-inhibitors (cetuximab, panitumumab) initially, and switched to oral (intracellular) agents (gefitinib, erlotinib) after an analgesic effect was obtained.

Results

Four of the five patients responded, all within 24h of intravenous administration, with a mean decrease in worst pain from 9 to 1 on a 10-point scale. All four EGFR-inhibitors were effective. The clinical courses, including patient-reported pain relief, are prospectively documented with 78–219 days follow-up for those who responded to treatment. Toxicities were transient and manageable.

Conclusions/implications

EGFR-inhibition resulted in dramatic relief of neuropathic pain. A plausible biological explanation involves the interruption of MAPK-signaling. The role of EGFR-inhibition as a target for the treatment of neuropathic pain appears promising and warrants investigation.
Identification and assessment of markers of biotin status in healthy adults
Authors: Eng Wei Kay , Giraud David , Schlegel Vicki L. , Wang Dong , Lee Bo Hyun , Zempleni Janos
Published: January 2013

Human biotin requirements are unknown and the identification of reliable markers of biotin status is necessary to fill this knowledge gap. Here, we used an outpatient feeding protocol to create states of biotin deficiency, sufficiency and supplementation in sixteen healthy men and women. A total of twenty possible markers of biotin status were assessed, including the abundance of biotinylated carboxylases in lymphocytes, the expression of genes from biotin metabolism and the urinary excretion of biotin and organic acids. Only the abundance of biotinylated 3-methylcrotonyl-CoA carboxylase (holo-MCC) and propionyl-CoA carboxylase (holo-PCC) allowed for distinguishing biotin-deficient and biotin-sufficient individuals. The urinary excretion of biotin reliably identified biotin-supplemented subjects, but did not distinguish between biotin-depleted and biotin-sufficient individuals. The urinary excretion of 3-hydroxyisovaleric acid detected some biotin-deficient subjects, but produced a meaningful number of false-negative results and did not distinguish between biotin-sufficient and biotin-supplemented individuals. None of the other organic acids that were tested were useful markers of biotin status. Likewise, the abundance of mRNA coding for biotin transporters, holocarboxylase synthetase and biotin-dependent carboxylases in lymphocytes were not different among the treatment groups. Generally, datasets were characterised by variations that exceeded those seen in studies in cell cultures. We conclude that holo-MCC and holo-PCC are the most reliable, single markers of biotin status tested in the present study.
L'influence du mode de financement des médias audiovisuels sur le cadrage des campagnes: le cas des élections canadiennes de 2005–2006 et 2008
Authors: Marcotte Philippe , Bastien Frédérick
Published: January 2013

Résumé.Une analyse de contenu de la couverture médiatique des campagnes électorales fédérales 2005–2006 et 2008 par des réseaux de radio et de télévision de langue française montre un effet du financement des médias sur le mode de cadrage de la campagne et sur le ton, plus ou moins critique, que les journalistes adoptent vis-à-vis des politiciens et des partis politiques qu'ils couvrent. Ainsi, plus un média est imperméable à la concurrence, plus ses journalistes s'attardent à la couverture des enjeux et plus le ton de leur couverture est descriptif. Nous constatons aussi que c'est lorsqu'ils cadrent la campagne sous l'angle de la course et des stratégies que les journalistes sont les plus critiques à l'endroit des politiciens, par opposition au cadrage orienté vers les enjeux.

Abstract.A content analysis of media coverage during the 2005–2006 and 2008 Canadian federal elections by French-language radio and television networks provides evidence of a significant impact of funding mode on campaign framing and journalists' tone towards politicians and political parties. The more a media outlet is shielded from market competition, the more likely are its journalists to frame the campaign through an issue schema and to feature a descriptive tone. We also present evidence that journalists are less descriptive as they cover the campaign through horse-race journalism rather than issue journalism.
THE BOOK OF VISIONS: DREAMS, POETRY, AND PROPHECY IN CONTEMPORARY EGYPT
Authors: Mittermaier Amira
Published: January 2013

Shaykh al-Qusi is a charismatic spiritual leader in Cairo whose followers have been recording
their dream visions and waking visions in a handwritten collection since 1997. Drawing on the
shaykh's dream-inspired poetry and his followers' vision narratives, I describe the ways in which
this community of believers understands the relationship between authorship and authority, as well
as between imagination (al-khayamacr;l) and tradition. Dreams and visions do not circumvent idioms
of the textual tradition, but in their narrative form they often mirror and reinscribe its genres. Some
of the group's vision narratives emulate the face-to-face encounters of the hadith whereas others
signify eruptions of a timeless truth from elsewhere, similar to the Quran. Through mirroring
the sacred genres, dreams and visions bring believers closer to these texts. Just as dreams are
understood through the tradition, the tradition is understood by some through dreams.
The effect and molecular mechanism of powdery mildew on wheat grain prolamins
Authors: GAO H. Y. , HE D. X. , NIU J. S. , WANG C. Y. , YANG X. W.
Published: January 2013

A field experiment was conducted to investigate the effects of powdery mildew (Blumeria graminis f. sp. Tritici, Bgt) on wheat grain at varying levels of disease severity and at different growth stages. Methods used to determine these effects included Kjeldahl determination, unidimensional polyacrylamide gel electrophoresis, dielectrophoresis combined with mass spectrometric analysis. The specific influences explored were those on prolamins and protein composition at the molecular level. Concentrations of both grain protein and prolamin in wheat increased as disease indices (DIs) of powdery mildew rose from 20 days after anthesis (DAA) to maturity. Globulin concentrations changed dynamically and significantly, especially at 25 DAA when DI was the highest. This was verified by proteomic analysis which showed globulins (such as globulin 3, globulin 3B, globulin 3C, gliadin/avenin-like protein and triticin) being up-regulated significantly under powdery mildew stress. It was proposed that powdery mildew might indirectly affect protein accumulation in grain by influencing the regulative enzymes (including peptidylprolyl isomerase, cyclophilin A-2 and GTPase ObgE) and metabolic processes. It was speculated that the indirect increase caused by yield reduction was not the only factor causing the increase in prolamin concentration. Another factor may be the rise of expression level of molecular chaperones and enzymes relating to protein synthesis, which led to the rise in protein synthesis.
AN ASSOCIATION BETWEEN ETHNIC DIVERSITY AND HIV PREVALENCE IN SUB-SAHARAN AFRICA
Authors: BRODISH PAUL HENRY
Published: January 2013

This paper investigates whether ethnic diversity at the Demographic and Health Surveys (DHS) cluster level predicts HIV serostatus in three sub-Saharan African countries (Kenya, Malawi and Zambia), using DHS household survey and HIV biomarker data for men and women aged 15–59 collected since 2006. The analysis relates a binary dependent variable (HIV positive serostatus) and a weighted aggregate predictor variable representing the number of different ethnic groups within a DHS Statistical Enumeration Area (SEA) or cluster, which roughly corresponds to a neighbourhood. Multilevel logistic regression is used to predict HIV prevalence within each SEA, controlling for known demographic, social and behavioural predictors of HIV serostatus. The key finding was that the cluster-level ethnic diversity measure was a significant predictor of HIV serostatus in Malawi and Zambia but not in Kenya. Additional results reflected the heterogeneity of the epidemics: male gender, marriage (Kenya), number of extramarital partners in the past year (Kenya and Malawi, but probably confounded with younger age) and Muslim religion (Zambia) were associated with lower odds of positive HIV serostatus. Condom use at last intercourse (a spurious result probably reflecting endogeneity), STD in the past year, number of lifetime sexual partners, age (Malawi and Zambia), education (Zambia), urban residence (Malawi and Zambia) and employment (Kenya and Malawi) were associated with higher odds of positive serostatus. Future studies might continue to employ multilevel models and incorporate additional, more robust, controls for individual behavioural risk factors and for higher-level social and economic factors, in order to verify and further clarify the association between neighbourhood ethnic diversity and HIV serostatus.
Negotiating the demands of active ageing: longitudinal findings from Germany
Authors: TOMASIK MARTIN J. , SILBEREISEN RAINER K.
Published: January 2013

The challenges of population ageing and globalisation have been addressed by many welfare states in terms of active ageing policies, which in turn confront individuals with new demands such as keeping up to date with technological developments. The purpose of this paper is to analyse how individuals negotiate the demands of active ageing. The outcome variable was change in primary and secondary control strategies with regard to demands of active ageing over the course of one year. In a German sample of N = 602 men and women aged 55–75 years, we found a strong preference for engagement with these demands and a low preference for disengagement. Furthermore, a higher load of demands of active ageing was associated with an increase in engagement with these demands. However, when people perceived their everyday surroundings as unfavourable, their disengagement with demands of active ageing increased. Higher internal control beliefs concerning demands of active ageing were associated with an increase in engagement and a decrease in disengagement. We conclude that individuals strengthen their efforts to master demands of active ageing when they believe that they can control them. When the everyday ecology seems unfavourable, though, strategies are preferred that enable people to avoid a presumably lost case.
Awareness of risk factors for loneliness among third agers
Authors: SCHOENMAKERS ERIC C. , VAN TILBURG THEO G. , FOKKEMA TINEKE
Published: January 2013

Awareness of risk factors for loneliness is a prerequisite for preventive action. Many risk factors for loneliness have been identified. This paper focuses on two: poor health and widowhood. Preventive action by developing a satisfying social network requires time and effort and thus seems appropriate for people unexposed to risk factors,i.e.third agers and non-lonely persons. The third age is the period in old age after retirement, before people's social relationships deteriorate. This paper addresses three questions: Are older adults aware of poor health and widowhood as risk factors for loneliness? Are there differences in awareness between third and fourth agers? Are there differences in awareness between lonely and non-lonely older adults? After being introduced to four vignette persons, 920 respondents from the Longitudinal Aging Study Amsterdam were asked whether they expected these persons to be lonely. Older adults, especially third agers, expected peers exposed to the risk factors to be lonely more often than peers who were unexposed. The results indicate that awareness of loneliness-provoking factors is high among third agers, which is a first step towards taking actions to avoid loneliness. Compared to lonely older adults, non-lonely ones expected peers to be lonely less often, suggesting the latter's lower awareness of the risk factors. The results provide evidence for policy makers and practitioners that combating loneliness might require early action.
Default, rescheduling and inflation: public debt crises in Spain during the 19th and 20th centuries
Authors: Comín Francisco
Published: January 2013

This article provides a historical overview of the factors leading up to debt crises and the default mechanisms used by governments to solve them, ranging from repudiation and restructuring to inflation tax and financial repression. The paper also analyses the Spanish governments’ graduation to responsible public debt management under democracy and the last debt crisis starting in 2010. After analysing the evolution of the outstanding public debt, budget deficits, the Spanish economy's ability to borrow, the central government's debt affordability and the profile of public debt, the article concludes that the Spanish case confirms the main hypotheses of concerning international debt crises: short-term borrowing enhanced the risk of a debt crisis; insolvency problems arose when governments were unwilling or unable to repay debt; debt crises took place after large capital inflows; most outright defaults ended up being partial defaults; public debt level became unsustainable when it rose above 60-90 per cent of GDP; default trough inflation became commonplace when fiat money displaced coinage; financial repression was used as a subtle type of debt restructuring; and defaults endangered the creditworthiness of the Spanish Finance Ministry and forced disciplined fiscal policies.
Exploitation
Authors: Wood Allen W.
Published: January 2013

It is commonly thought that exploitation is unjust; some think it is part of the very meaning of the word ‘exploitation’ that it is unjust. Those who think this will suppose that the just society has to be one in which people do not exploit one another, at least on a large scale. I will argue that exploitation is not unjust by definition, and that a society (such as our own) might be fundamentally just while nevertheless being pervasively exploitative. I do think that exploitation is nearly always a bad thing, and wul try to identify the moral belief which makes most of us think it is. But I will argue that its badness does not always consist in its being unjust.
X-ray powder diffraction data for 1-adamantanol
Authors: Bettahar N. , Salman S. R.
Published: January 2013

Indexed X-ray diffraction data are reported for 1-adamantanol. The data were indexed on a tetragonal unit cell with a=15.869 Å and c=6.879 Å, P44/nZ=8.
Rapid whole-pattern profile-stripping method for the quantification of multiphase samples
Authors: Cressey G. , Schofield P. F.
Published: January 2013

A rapid whole-pattern profile-matching procedure for the quantitative assessment of multiphase powder diffraction patterns is described. Using a position-sensitive detector, with fixed beam-sample-detector geometry, we report on the efficacy and speed of this method in the quantitative assessment of four different multiphase samples.
Crystal and X-ray powder data for ErNiSb
Authors: Zeng Lingmin , Nong Lianqin , Li Junqin , Zhuang Yinghong , Hao Jianmin
Published: January 2013

Indexed powder diffraction patterns and related crystallographic data are reported for ErNiSb, which is not represented in the X-ray Powder Diffraction File. The compound ErNiSb is cubic [space group F43m, Z=4, a=6.2693(1) Å]. The R=0.067 indicates that experimental intensities agree well with the calculated patterns.
Hanawaltite, Hg1+6Hg2+[Cl,(OH)]2O3—A new mineral from the Clear Creek claim, San Benito County, California: Description and crystal structure
Authors: Roberts Andrew C. , Grice Joel D. , Gault Robert A. , Criddle Alan J. , Erd Richard C.
Published: January 2013

Hanawaltite, ideally Hg1+6Hg2+O3Cl2, is orthorhombic, Pbma (57), with unit-cell parameters refined from powder data: a=11.790(3), b=13.881(4), c=6.450(2) Å, V=1055.7(6) Å3, a:b:c =0.8494:1:0.4647, Z=4. The strongest six lines of the X-ray powder-diffraction pattern [d in Å (I)(hkl)] are: 5.25 (80)(111), 3.164 (60)(231), 3.053 (100)(041), 2.954 (70)(141), 2.681 (50)(401), and 2.411 (50)(232,341). The mineral is an extremely rare constituent in a small prospect pit near the long-abandoned Clear Creek mercury mine, New Idria district, San Benito County, California. It was found on a single-fracture surface where it is intimately associated with calomel, native mercury, cinnabar, montroydite, and quartz. Individual crystals are subhedral to anhedral, platy to somewhat bladed, and average about 50 μm in longest dimension. The largest known crystal is approximately 0.3×0.3 mm in size and is striated parallel [001]. Hanawaltite is opaque to translucent (on very thin edges), black to very dark brown–black in color, with a black to dark red–brown streak. Other physical properties include: metallic luster; cleavage {001} good; uneven fracture; brittle; nonfluorescent; H<5; calculated density (for the empirical formula) 9.51 g/cm3.

In polished section, hanawaltite is moderately to strongly bireflectant and is pleochroic white (RI) to blue–white (R2). In reflected plane-polarized light, it is white with orange–red internal reflections in very thin grains and at grain margins. The anisotropy is strong with bright metallic blue rotation tints. Measured reflectance values, in air and in oil, are tabulated. Electron-microprobe analysis yielded Hg2O 82.46, HgO 14.27, Cl 3.33, H2O [0.34], sum [100.40], less O=Cl 0.75, total [99.65] wt. %, corresponding to Hg1+6.00Hg2+1.00 [Cl1.43(OH)0.57]Σ2.00O3.00, based on O+Cl=5. After the crystal structure was determined, the original microprobe value for Hg2O, 96.2, was partitioned in a ratio of 6Hg2O:HgO and (OH) was calculated, such that Cl+(OH)=2. The hanawaltite structure consists of undulatory [Hg–Hg]2+ ribbons which roughly parallel (100). The diatomic [Hg–Hg]2+ groups have anion tails which, in turn, serve as cross linkages between dimer ribbons through [Hg2+O2Cl2] planar rhombs. The structure is compared to that of other mercury oxychlorides and each is found to have its own unique structural features. This structural diversity is attributed to the inherent ability of mercury to adopt either metallic or ionic types of bonds. The mineral name honors the late Dr. J. D. (Don) Hanawalt (1903–1987), who was a pioneer in the field of X-ray powder diffraction.
X-ray powder diffraction study of K2MSiO4, M=Mg, Zn, Co, Cd
Authors: Dollase W. A.
Published: January 2013

The title materials are stuffed cristobalites possessing moderate to extreme pseudosymmetry. On the bases of their X-ray powder diffraction patterns, the Mg, Zn, and Cd compounds had been previously reported as cubic and, more recently, the Zn phase as orthorhombic. Newly measured X-ray powder diffraction data demonstrate that all (including the hitherto unknown Co analog) have the Pca21 structure of Na2BeSiO4 at room temperature, but with a widely variable degree of cubic pseudosymmetry. Observed X-ray diffraction data are in good agreement with those calculated by the Rietveld method using a constrained model with Pca21 M2+/Si site occupancy and pseudocentrosymmetric Pcab atom locations. For the most nearly cubic phase, the Cd compound, there is too little deviation in the pattern from cubic symmetry to support atom coordinate refinement even with the constrained model. In these derivatives of the stuffed cristobalite structure family, M2+ and Si atoms form an ordered tetrahedral array which avoids M2+–O–M2+ connections. Potassium atoms fill all of the intervening large cavity sites.
X-ray powder diffraction data for BaPbO3
Authors: Jarabek B. R. , Grier D. G. , McCarthy G. J.
Published: January 2013

Crystal and X-ray powder diffraction data are presented for BaPbO3. The powder pattern was indexed and refined on an orthorhombic cell with a=6.0264(3)Å , b=8.5078(3)Å , c=6.0629(2)Å, Z=4, space group Imma. The phase may actually be monoclinic with space group I2/m, but no distortion from the orthorhombic cell was evident in the powder patterns, suggesting a β angle very close to 90.0°.
Improved powder diffraction patterns for the titanium suboxides TinO2n−1 (4≤n≤9)
Authors: Bowden M. E. , White G. V. , Brown I. W. M. , Ryan M. J. , Gainsford G. J.
Published: January 2013

Improved powder XRD patterns for the titanium suboxides, TinO2n−1 (4≤n≤9), have been calculated from published single-crystal structures. To provide the best match with experimental data, the entire diffraction traces were simulated, and d-spacings and intensities extracted in the same manner as from experimental traces. The accuracy of the new patterns has been verified by comparison with measured powder patterns, particularly in the case of the n=4 and n=5 compounds where single-phase powders can be prepared relatively easily. Difficulties experienced preparing higher homologues have been related to the thermodynamic properties of this system.
Crystal chemistry of the system Bi2O3–CdO–GeO2
Authors: Wies S. , Eysel W.
Published: January 2013

The ternary phase diagram of the system Bi2O3-CdO-GeO2 was investigated in several isothermal sections using predominantly X-ray powder diffraction. The following phases are described with respect to their crystal chemistry, phase relations and powder patterns: Bi2−2xCd2x(O3−x⍽9+x) (solid solution with anti-α-AgI structure), CdGeO3 (complicated polymorphism), Bi12GeO20 (stoichiometric sillenite), Cd-sillenite (solid solution), Bi1.8Cd0.2GeO4.9 (metastable, new phase, new structure type with GeO5 polyhedra), Bi2CdGeO6 (new ternary oxide, new structure type).
Studies on nondestructive depth resolved XRD method
Authors: Luo Jian , Du Yong , Tao Kun
Published: January 2013

A method for quantitative characterization of a phase's depth distribution is discussed in detail. Both model-independent and model-dependent nonlinear least squares technique methods were developed; in addition, an inverse Laplace transformation method is presented to solve the problem directly in mathematics. The methods can also be used for samples with preferred orientation. Furthermore, the technique is expanded to the technique of computed depth profiling of XRD patterns; then the depth profiles of other structural information that is based on the peak intensity, peak position, and line profile can be determined. A feasibility test was also performed.
New powder diffraction data for dimorphic KHF2
Authors: Pierrard Angélique , Gredin Patrick , de Kozak Ariel
Published: January 2013

Potassium hydrogen fluoride KHF2 is tetragonal at room temperature: a=5.667(1) Å, c=6.795(1) Å, d=2.38, Z=4, space group I4/mcm (No. 140). It gives a polymorphic transition at 196 °C to a cubic form: a=6.435(1) Å, Z=4, space group Fm3m, melts at 239 °C, and then dissociates into gaseous HF and solid KF.
Toward development of an ideal X-ray diffractometer sample holder
Authors: Narasimha Rao G. V. , Sastry V. S. , Gopala Krishana Murthy H. S. , Seshagiri V. , Radhakrishnan T. S.
Published: January 2013

A new and improved sample holder for use with powder X-ray diffractometry has been developed. This holder is made from a semiconductor grade silicon single crystal cut perpendicular to the [911] axis, i.e., Si (911). This crystal meets most of the basic requirements of an ideal zero background plate, with practically no interference lines. The pattern obtained, by using this crystal as background plate, is very clean, and even very low-intensity Bragg reflections of samples can be detected easily.
Influence of iron content on cell parameters of rhombohedral La0.6Sr0.4Co1−yFeyO3
Authors: ten Elshof Johan E. , Boeijsma Jaap
Published: January 2013

Powder X-ray diffraction data are reported for La0.6Sr0.4Co1−yFeyO3 (y=0.1, 0.25, 0.4, 0.6, 0.8, 1.0). The powders were prepared by thermal decomposition of metal-containing complex solutions. All compositions have rhombohedral unit cells. In hexagonal setting, the cell parameters are a=5.4388 Å, c=13.2355 Å for y=0.1; a=5.4427 Å, c=13.2542 Å for y=0.25; a=5.4530 Å, c=13.2838 Å for y=0.4; a=5.4769 Å, c=13.3175 Å for y=0.6; a=5.5057 Å, c=13.3918 Å for y=0.8; and a=5.5278 Å, c=13.4368 Å for y=1.0. The space group is probably R3c (167) for all compositions. The observed trends in the change of the pseudocubic cell parameter ac with increasing iron content can be explained in terms of substitution of Co4+ by Fe4+ when y<0.4, and substitution of Co3+ by Fe3+ when y≳0.4.
Structure and powder diffraction pattern of 2,4,6-Trimercapto-s-triazine, trisodium salt (Na3S3C3N3·9H2O)
Authors: Henke Kevin R. , Bryan Jeffrey C. , Elless Mark P.
Published: January 2013

2,4,6-Trimercapto-s-triazine, trisodium salt (ideally, Na3S3C3N3·9H2O), also known as TMT-55, is a white powder that is used to precipitate heavy metals from contaminated waters. Chemical analyses confirmed the nominal composition. TMT-55 crystals are uniaxial negative with indices of refraction (25 °C) of nε=1.520 and nω=1.675. The structure was determined by single-crystal methods at 25 and −110 °C. A powder pattern was determined and compared to a simulated pattern based on the 25 °C structure data. Crystal data at 25 °C are: R3;Z=6; a=17.600(1) Å and c=9.720(2) Å; V=2607.5(5) Å3; Dx=1.55 g/cm3.
Fluorite-related phases in the Bi-rich part of the Bi,Mo/O system
Authors: Spinolo G. , Tomasi C.
Published: January 2013

Two compounds with compositions around n=14 and n∼5.4 (n=Bi/Mo molar ratio) have been prepared by solid-state reaction with five heating/grinding cycles at 800 °C. The lattice constants of both compounds can be related to the fluorite-type structure of δ-Bi2O3. Bi14MoO24 has been indexed as an orthorhombic pseudotetragonal (√2×√2×1) superstructure: a=7.812 (±0.005) Å, b=7.762 (±0.005) Å, c=5.7716 (±0.0007) Å (but a+b=15.5750±0.0020). For orthorhombic (3×5×3) Bi38Mo7O78: a=16.8236 (±0.0027) Å, b=28.6182 (±0.0045) Å, c=16.9082 (±0.0027) Å.
Calcium aluminozincates of CaxAlyZnkOn composition
Authors: Barbanyagre V. D. , Timoshenko T. I. , Ilyinets A. M. , Shamshurov V. M.
Published: January 2013

New ternary compounds of Ca14Al10Zn6O35 and Ca3Al4ZnO10 compositions have been synthesized in the CaO–Al2O3–ZnO system. Single crystals of the new compounds have been grown, and crystal structures and crystallochemical properties were established. The phenomenon of heterovalence isomorphous statistical substitution of aluminium for zinc in alumino-oxygen tetrahedra has been established. It is now possible to synthesize a large group of new ternary compounds, the compositions of which are similar to that of spinels. The structure and properties of the new phases are presented.© 1997 International Center for Diffraction Data.
Development of a simple device for a moisture-proof X-ray diffraction analysis
Authors: Li Chi-Tang
Published: January 2013

A simple device was developed for a moisture-proof X-ray diffraction analysis. The device consists of a simple plastic ring where one side was glued on with a thin film to let in the X-ray beam and the other side was covered with grease to seal onto a base plate. This device was later optimized by selecting a good adhesive to glue on the film, a very effective film to minimize the moisture intake, and an optimum ring height to maximize the X-ray intensity. Finally, this simple device was successfully verified that it can protect the anhydrous CaCl2 (hydrophilite) up to 4 days in ambient air.
Powder diffraction of [Co(NH3)5CO3]NO3·1/2H2Oand [Co(NH3)4CO3]NO3·1/2H2O
Authors: Wu Hongxiang , Zhu Jianghai , Ma Lidun , Shen Xiaoliang , Shi Guoshun
Published: January 2013

Two compounds, [Co(NH3)5CO3]NO3·1/2H2O(labeled A) and [Co(NH3)4CO3]NO3·1/2H2O(labeled B), were obtained and characterized by X-ray powder diffraction. The samples were indexed using the programsTREOR90andDICVOL91. In a monoclinic setting, the cell parameters area=7.6661(3) Å,b=9.6212(3) Å,c=7.0725(4) Å, β=106.261(4)°,V=500.78 Å3,M20=36,F30=65 (0.0106, 44) for A anda=10.5623(5) Å,b=22.7304(18) Å,c=7.5174(5) Å, β=91.350(5)°,V=1804.31 Å3,M20=36,F30=82 (0.0071, 52) for B. The space group is probablyP21/m(11) for A andP21/n(14) for B according to their reflection conditions.
Rietveld refinement of chapmaniteSbFe2Si2O8OH, a TO dioctahedral kaolinite-like mineral
Authors: Ballirano P. , Maras A. , Marchetti F. , Merlino S. , Perchiazzi N.
Published: January 2013

Chapmanite,Sb(OH)Fe2(SiO4)2is a rare mineral that generally occurs as yellow coatings on rocks from antimony mines. The very small dimensions of the crystals prevented X-ray, single-crystal study of the mineral whose structure was derived through high voltage electron diffraction (Zhukhlistov and Zvyagin, 1977). The present study confirm the correctness of the structure determined by those authors and also shows the effectiveness of the Rietveld method in the case of highly diluted phases. The structure of chapmanite is similar to that of kaolinite with two major differences: (a) the dioctahedral sheet of chapmanite containsFe3+instead ofAl3+; (b) chapmanite has cations grasped to the octahedral sheet, on the opposite side with respect to the tetrahedral sheet.
X-ray powder diffraction data for bulk Zn1−xMgxSe crystals
Authors: Paszkowicz W. , Szatkowski J.
Published: January 2013

The X-ray powder diffraction patterns for three bulk Zn1−xMgxSe crystals are reported. The data were obtained with the help of an automated Bragg–Brentano diffractometer using Ni-filtered Cu Kα radiation. One of the samples is of the sphalerite structure type, and it has the magnesium content slightly below the sphalerite–wurtzite phase transition. The two remaining ones are of the wurtzite type with low and high magnesium content. The lattice constant for the sphalerite Zn0.86Mg0.14Se is a0=5.7011(1) Å. For the wurtzite alloys the lattice constants are a0=4.0540(1) Å, c0=6.6270(2) Å (for Zn0.72Mg0.28Se), a0=4.1195(1) Å, c0=6.6941(2) Å (for Zn0.37Mg0.63Se).
Powder diffraction of cubic α-brass
Authors: Voncken J. H. L. , Verkroost Th. W.
Published: January 2013

X-ray powder diffraction data are reported for α-brass with the composition Cu: 63.44±0.04 wt %, Zn: 36.45±0.06 wt %. No valid reference card for this material is present in the JCPDS-ICDD database. The investigated brass composition is cubic (Fm3m) with a0: 3.69612±0.00014 Å, unit cell volume: 50.4938±0.0058 Å3, density calculated: 8.44±0.05 g/cm3, density measured: 8.43±0.03 g/cm3. The X-ray diffraction pattern presented resembles that of deleted reference card 6-657 in great detail.
Distinguishing among schoepite, [(UO2)8O2(OH)12](H2O)12, and related minerals by X-ray powder diffraction
Authors: Finch Robert J. , Hawthorne Frank C. , Miller Mark L. , Ewing Rodney C.
Published: January 2013

We have calculated X-ray powder-diffraction data for schoepite, [(UO2)8O2(OH)12](H2O)12, using unit-cell and atomic parameters from the crystal structure (a14.337,b16.813,c14.781,Z=4,Dx=4.87gcm−3). Schoepite crystallizes in space groupP21cabut is strongly pseudo- centrosymmetric, and observed reflections (Irel>0.1%) conform to space groupPbca. The six strongest reflections for schoepite are [d(Å),hkl(relative intensity)] 7.365,002(100), 3.253,242(55), 3.626,240(36), 3.223,402(25), 3.683,004(20), 2.584,244(18). The calculated intensities of reflections that distinguish space groupPbcafrom space groupPbna(the space group of metaschoepite), i.e.,h0lwithhodd andleven, are weak, and may not be evident in experimental powder patterns. Theaaxis of schoepite (14.34 Å) is significantly longer than that of synthetic metaschoepite (13.98 Å), and the two phases can best be distinguished by their unit-cell parameters. However, potential overlap of the strongest reflections can make identification and unit-cell determination difficult, especially for fine-grained material. Natural samples commonly contain intergrowths of schoepite, metaschoepite, and dehydrated schoepite. The calculated powder pattern for schoepite agrees well with data reported for natural schoepite (PDF 13-241) but shows discrepancies with the data from synthesis products. Data for “synthetic schoepite” indicate that this product was a mixture. Powder data labeled “paraschoepite” in the Powder Diffraction File do not correspond to the mineral of that name.
The structure of monoclinic NaNiO2 as determined by powder X-ray and neutron scattering
Authors: Dick Stefan , Müller Michaela , Preissinger Franziska , Zeiske Thomas
Published: January 2013

The crystal structure of low temperature NaNiO2 has been refined by Rietveld methods using powder X-ray diffraction and neutron scattering data. The starting model was based on parameters that had been obtained earlier by X-ray film methods. At room temperature NaNiO2 is monoclinic, C2/m, a=0.53192(2), b=0.28451(1), c=0.55826(4) nm, β=110.449(2)°. NaNiO2 has a layered structure. The Ni–O layer is formed by edge sharing of Jahn–Teller elonganted NiO6 octahedra with Ni–O distances of 0.1911(2) nm and 0.2144(4) nm. The Na ions between these layers also exhibit a distorted octahedral coordination with Na–O distances of 0.2328(2) nm and 0.2369(4) nm. The final R values were Rwp=0.069, RI=0.059, Rexp=0.059 for the neutron and Rwp=0.032, RI=0.034, Rexp=0.017 for the X-ray data.
X-ray powder diffraction data of CoSi
Authors: Ghosh G. , Narasimha Rao G. V. , Sastry V. S. , Bharathi A. , Hariharan Y. , Radhakrishnan T. S.
Published: January 2013

X-ray powder diffraction data of CoSi are reported. The sample was prepared by an arc melting process and has a cubic structure (space group P213, space group No. 198) with lattice parameter a=4.4427 Å, Dx=6.591 gcm−3, Z=4, and I/Ic=1.03.
Crystallographic studies of BaR2ZnO5 (R=La, Nd, Dy, Ho, Er, and Y)
Authors: Wong-Ng Winnie , Toby Brian , Greenwood William
Published: January 2013

The crystal structures of BaR2ZnO5, where R=La, Nd, Dy, Ho, and Y, were studied by neutron diffraction, and that of the Er analog was investigated by synchrotron X-ray diffraction. Two structure types were confirmed for this series of compounds and agreed with those reported in literature. The compounds with a smaller size of R (R=Dy, Ho, Y, and Er) are isostructural to the orthorhombic “green phase (BaY2CuO5)” compounds. The cell parameters for compounds with the R=Er to Dy range from a=7.0472(1) Å to 7.0944(1) Å, b=12.3022(1) Å to 12.3885(2) Å, and c=5.6958(1) Å to 5.7314(1) Å, respectively. R is 7-fold coordinated inside a monocapped trigonal prism. These prisms share edges to form wavelike chains parallel to the long b-axis. The Ba atoms reside in 11-fold coordinated cages. The compounds which contain a larger size R (R=La and Nd) crystallize in the tetragonal I4/mcm space group, but are not isostructural to the “brown phases” BaR2CuO5. The lattice parameters for the La and Nd analogs are a=6.9118(1) Å, c=11.6002(2) Å for BaLa2ZnO5, and a=6.7608(1) Å and c=11.5442(2) Å for BaLa2ZnO5. The structure consists of ZnO4 tetrahedral groups (instead of planar CuO4 groups as found in the brown phase) with Ba ions inserted in between. The structure can be viewed as consisting of alternate layers of Zn-Ba-O and Nd-O extending infinitely in the xy plane and perpendicular to the z-axis.
Powder diffraction refinement of theCo2Al5structure
Authors: Burkhardt U. , Ellner M. , Grin Yu. , Baumgartner B.
Published: January 2013

The structure ofCo2Al5(hP28,P63/mmc) was refined by means of Rietveld method. The shortest Co–Al distance amounts 2.338 Å.Co2Al5shows a homogeneity range betweenCo29Al71andCo27.5Al72.5at 1125 K. The concentration dependence of lattice parameters was also measured. The axial ratioc/aincreases with increasing mole fraction of aluminum.
Crystal structure and reference X-ray pattern of Ba4Ti10Al2O27
Authors: Kaduk J. A. , Toby B. H. , Wong-Ng W. , Greenwood W.
Published: January 2013

The crystal structure of Ba4Ti10Al2O27 has been refined in a joint Rietveld refinement using neutron and X-ray powder data. The compound crystallizes in the monoclinic space group C2/m, with a=19.7057(3), b=11.3575(2), c=9.8318(2) Å, β=109.218(1)°, and V=2077.81(5) Å3. It is isostructural to Ba4Ti10Fe2O27 and Ba4Ti11ZnO27, and consists of a complex network of corner- and edge-sharing Ti/Al octahedra. The structure can best be described based on close-packed O/Ba-O layers in an 8-layer (8L) chhcchhc sequence. Out of a total of ten Ti/Al sites, Al was found to substitute for Ti mainly in four sites, and the remaining six sites were predominantly occupied by Ti. The unit cell contents derived from the refined site occupancies are Ba16Ti40.48Al7.52O108, essentially identical to the expected Ba16Ti40Al8O108. A reference diffraction pattern of this phase is also reported.
Powder diffraction study of arsenic-substituted nasicon structures MeZr2As(3−x)PxO12 (Me=Na+, K+)
Authors: Mazza D. , Lucco-Borlera M. , Ronchetti S.
Published: January 2013

Three new mixed oxides having the nasicon structure and containing arsenic(V) as tetrahedral ion were prepared and X-ray analyzed. The stoichiometry of the three phases can be expressed by the comprehensive notation MeZr2As(3−x)PxO12 where Me stands for Na+ or K+, x equals to 0 and 1.5 when Me=Na, while x equals to 1.5 when Me=K. For two other compositions of the above series, the powder patterns were calculated on the basis of the structural data from single crystal determinations, thus permitting us to complete the characterization of the solids, with nasicon framework, deriving from MeZr2P3O12 (Me=Na+, K+) by partial (50%) or complete (100%) substitution of As for P.

Key words: nasicon, ionic conductors, phosphates, arsenates
X-ray powder diffraction data and structure refinement of CeFeGe3
Authors: Yan Jialin , Wu Shiwei , Ou Xiangli , Zeng Lingmin , Hao Jianmin
Published: January 2013

The crystal structure of the rare earth (RE) compound CeFeGe3 has been studied by X-ray powder diffraction and refined by the Rietveld profile fitting method. The compound has the tetragonal BaNiSn3-type structure, space group I4mm (No. 107) a=4.3294(1) Å, c=9.9444(3) Å, V=186.39 Å3, Z=2, and Dx=7.372 g·cm−3. The figure of merit FN for the powder data is F30=184.3(0.0037,44). The structure refinement was performed with 106 reflections and led to Rp=13.2% and Rwp=18.2%. Powder data are given.
Crystal and powder neutron diffraction data of Tl3Li(MO4)2 (M=Mo, W)
Authors: Xuriguera A. M. , Colbeau Justin C. , Elfakir A. , Quarton M.
Published: January 2013

Two structurally related compounds, Tl3Li(MoO4)2 and Tl3Li(WO4)2, have been synthesized by solid state reaction. Space group (P63mc) and unit-cell parameters [a(Å)=6.00392(3); c(Å)=15.8203(1) and a(Å)=6.03484(3); c(Å)=15.81759(9), respectively, for Tl3Li(MoO4)2 and Tl3Li(WO4)2] were determined. Powder diffraction data for each phase are reported.
Crystal structure of cyanometallates Me3[Co(CN)6]2 and KMe[Fe(CN)6] with Me=Mn2+, Ni2+, Cu2+
Authors: Małecki Grzegorz , Ratuszna Alicja
Published: January 2013

The crystal structure of four cyanometallates has been determined from X-ray powder diffraction data using the Rietveld method. The variously hydrated compounds Cu3[Co(CN)6]2, Mn3[Co(CN)6]2 and KNi[Fe(CN)6] crystallize at cubic symmetry (Fm3m) with lattice parameters 10.032(2), 10.413(3) and 10.234(5) Å, respectively. The crystal of KMn[Fe(CN)6]·2H2O shows a monoclinic structure (P21/c) with the lattice parameters a=10.108(2) Å, b=10.104(3) Å, c=10.114(3) Å, β=92°, 93°. The starting model was based on an isomorphic Mn3[Co(CN)6]2 single crystal structure, where Co and Mn ions are octahedrally coordinated by C and N atoms, respectively, forming three-dimensional bimetallic networks with the C≡N groups as bridging ligands.
Barium hollandite-type compounds BaxFe2xTi8−2xO16 with x=1.143 and 1.333
Authors: Loezos J. M. , Vanderah T. A. , Drews A. R.
Published: January 2013

Experimental X-ray powder diffraction patterns and refined unit cell parameters for two barium hollandite-type compounds, BaxFe2xTi8−2xO16, with x=1.143 and 1.333, are reported here. Compared to the tetragonal parent structure, both compounds exhibit monoclinic distortions that increase with Ba content [Ba1.333Fe2.666Ti5.334O16: a=10.2328(8), b=2.9777(4), c=9.899(1) Å, β=91.04(1)°, V=301.58(5) Å3, Z=1, ρcalc=4.64 g/cc; Ba1.143Fe2.286Ti5.714O16: a=10.1066(6), b=2.9690(3), c=10.064(2) Å, β=90.077(6)°, V=301.98(4) Å3, Z=1, ρcalc=4.48 g/cc]. The X-ray powder patterns for both phases contain a number of broad, weak superlattice peaks attributed to ordering of the Ba2+ ions within the tunnels of the hollandite framework structure. According to the criteria developed by Cheary and Squadrito [Acta Crystallogr. B 45, 205 (1989)], the observed positions of the (0k1)/(1k0) superlattice peaks are consistent with the nominal x-values of both compounds, and the k values calculated from the corresponding d-spacings suggest that the Ba ordering within the tunnels is commensurate for x=1.333 and incommensurate for x=1.143. High-temperature X-ray diffraction data indicate that the x=1.333 compound undergoes a monoclinic→tetragonal phase transition between 310 and 360 °C.
X-ray powder diffraction data for κ-Al2O3
Authors: Halvarsson M. , Langer V. , Vuorinen S.
Published: January 2013

X-ray powder diffraction data for κ-Al2O3 are reported. It was concluded that κ-Al2O3 belongs to the orthorhombic crystal system with space group Pna21. The lattice parameters were found to be a=4.8351(3) Å, b=8.3109(5) Å, c=8.9363(3) Å. There are 16 Al3+ and 24 O2− in the unit cell, and thus the number of chemical formulas in the unit cell, Z, is 8. The volume V of the unit cell is equal to 359.09(6) Å3 and the theoretical density Dx is 3.772 g/cm3. The Smith–Snyder (F20) and the de Wolff (M20) values for these data are 136.1 (0.0059, 25) and 98.4, respectively.
Crystal pseudopolymorphism of secnidazole bulk drug, C7H11N3O3
Authors: Novoa de Armas Héctor , González Hernández Rolando , Boza Rivera Anailien , Pomés Hernández Ramón , Herrera Martínez Irminia
Published: January 2013

An indexed powder diffraction pattern and related crystallographic data are reported for secnidazole [C7H11N3O3, IUPAC name: 1-(2-hydroxypropyl)-2-methyl-5-nitroimidazole], which is not represented in the Powder Diffraction File. The unit cell dimensions were determined from diffractometer methods, using monochromatic CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found for 1-(2-hydroxypropyl)-2-methyl-5-nitroimidazole is: a=12.426(2) Å, b=12.173(2) Å, c=6.656(1) Å, β=100.19(1)°, Z=4, space group P21/c (No. 14), Dx=1.271 g/cm3. Crystallization of an anhydrous powdered sample of secnidazole in a buffer solution of Na2B4O7 and NaOH (pH 10.4) resulted in crystals that contained water of crystallization, as shown by single crystal structure determination. Secnidazole exhibits crystal pseudopolymorphism, because the experimental powder pattern of the anhydrous form and the calculated pattern from the structure determination of the hydrate form are similar. Observed powder diffraction data for this drug were interpreted with the aid of a calculated pattern based upon the crystal structure determined. The cell found by TREOR90P for anhydrous secnidazole is in good agreement with that of the hemihydrate form determined from single crystal diffraction: a=12.424(2) Å, b=12.187(2) Å, c=6.662(1) Å, β=100.9(1)°; Z=4.
Crystal and X-ray powder diffraction data for cefotaxime sodium salt, C16H16N5NaO7S2
Authors: Novoa de Armas Héctor , Pardillo-Fontdevila Eladio , Pomés Hernández Ramón
Published: January 2013

An indexed powder diffraction pattern and related crystallographic data are reported for cefotaxime sodium salt: 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2amino-4-thiazolyl)(methoxyimino)-acetyl]amino]-8-oxo, monosodium salt, [6R−[6α,7β(Z)]], C16H16N5NaO7S2. The unit cell dimensions were determined from diffractometer methods, using monochromatic CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found for cefotaxime sodium was a=13.063(2) Å, b=8.916(2) Å, c=9.726(2) Å, β=107.34(2)°, Z=2, space groups: P21 (No. 4) or P21/m (No. 11), Dx=1.467 g/cm3.