LMucko/crystallography-open-database huggingface dataset:
Structure determination of two polymorphic phases of La(NO3)(3).4H(2)O from X-ray powder diffraction
Gobichon, A. E.; Louer, M.; Auffredic, J. P.; Louer, D.; Journal of Solid State Chemistry 126 (1996) 127–134; doi:10.1006/jssc.1996.0320

data_6000729
_publ_section_title
;
 Structure determination of two polymorphic phases of La(NO3)(3).4H(2)O
 from X-ray powder diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              127
_journal_page_last               134
_journal_paper_doi               10.1006/jssc.1996.0320
_journal_volume                  126
_journal_year                    1996
_chemical_formula_sum            'H8 La N3 O13'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.8340
_cell_length_b                   12.9730
_cell_length_c                   13.5310
_cell_volume                     2077.31
_cod_database_code               6000729
Novel aluminium phenyl, benzyl, and bromobenzylphosphonates: structural characterisation and hydration-dehydration reactions
Chaplais, G.; Le, Bideau J; Leclercq, D.; Mutin, H.; Vioux, A.; Journal of Materials Chemistry 10 (2000) 1593–1601; doi:10.1039/b000103l

data_6000730
_publ_section_title
;
 Novel aluminium phenyl, benzyl, and bromobenzylphosphonates: structural
 characterisation and hydration-dehydration reactions
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1593
_journal_page_last               1601
_journal_paper_doi               10.1039/b000103l
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C7 H9 Al Br O5 P'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 113.477
_cell_angle_gamma                90.000
_cell_length_a                   16.4972
_cell_length_b                   7.0673
_cell_length_c                   9.4950
_cell_volume                     1015.39
_cod_database_code               6000730
Crystal structure and thermal behaviour of the new layered oxalate Y(H2O)Cs(C2O4)(2) studied by powder X-ray diffraction
Bataille, T.; Auffredic, J. P.; Louer, D.; Journal of Materials Chemistry 10 (2000) 1707–1711; doi:10.1039/b001201g

data_6000731
_publ_section_title
;
 Crystal structure and thermal behaviour of the new layered oxalate
 Y(H2O)Cs(C2O4)(2) studied by powder X-ray diffraction
;
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1707
_journal_page_last               1711
_journal_paper_doi               10.1039/b001201g
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C4 H2 Cs O9 Y'
_space_group_name_H-M_alt        'P 1 2/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.050
_cell_angle_gamma                90.000
_cell_length_a                   8.9790
_cell_length_b                   6.2299
_cell_length_c                   8.1030
_cell_volume                     453.27
_cod_database_code               6000731
Temperature dependence of the fundamental absorption edge in Cu2GeSe3
Marcano, G.; Nieves, L.; Journal of Applied Physics 87 (2000) 1284–1286; doi:10.1063/1.372010

data_6000732
_publ_section_title
;
 Temperature dependence of the fundamental absorption edge in Cu2GeSe3
;
_journal_name_full               'Journal of Applied Physics'
_journal_page_first              1284
_journal_page_last               1286
_journal_paper_doi               10.1063/1.372010
_journal_volume                  87
_journal_year                    2000
_chemical_formula_sum            'Cu2 Ge Se3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.878(8)
_cell_length_b                   3.941(3)
_cell_length_c                   5.485(3)
_cell_volume                     256.76
_cod_database_code               6000732
Hydrothermal synthesis and structural characterization of two layered diamine pentamolybdates: (C2H10N2) [Mo5O16] and (C4H12N2) [Mo5O16]
Guillou, N.; Ferey, G.; Journal of Solid State Chemistry 147 (1999) 240–246; doi:10.1006/jssc.1999.8244

data_6000733
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of two layered
 diamine pentamolybdates: (C2H10N2) [Mo5O16] and (C4H12N2) [Mo5O16]
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              240
_journal_page_last               246
_journal_paper_doi               10.1006/jssc.1999.8244
_journal_volume                  147
_journal_year                    1999
_chemical_formula_sum            'C2 H10 Mo5 N2 O16'
_chemical_formula_weight         797.80
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 116.321(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   15.801(1)
_cell_length_b                   5.5878(4)
_cell_length_c                   9.3743(7)
_cell_measurement_radiation      CuK\a
_cell_volume                     741.90(7)
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_density_diffrn    3.571
_exptl_crystal_density_meas      3.608(5)
_refine_ls_number_parameters     39
_refine_ls_number_reflns         1531
_cod_depositor_comments
;
  Fixing apparently mistyped Z coordinate for C atom into

    C 0.2981(9) -0.448(3) -0.747(3)

  instead of

    C 0.2981(9) -0.448(3) 0.747(3)

  The old structure resulted in too short distances ("bumps") between
  C and Mo(1) atoms, as well as lacked ethanol moiety, which is described
  as present in the original publication. The geometry of the ethanol
  moiety seems to conform to already observed instances in the COD.

  Andrius Merkys
  2016-01-28
;
_cod_struct_determination_method 'powder diffraction'
_cod_database_code               6000733
Hydrothermal synthesis and structural characterization of two layered diamine pentamolybdates: (C2H10N2) [Mo5O16] and (C4H12N2) [Mo5O16]
Guillou, N.; Ferey, G.; Journal of Solid State Chemistry 147 (1999) 240–246; doi:10.1006/jssc.1999.8244

data_6000734
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of two layered
 diamine pentamolybdates: (C2H10N2) [Mo5O16] and (C4H12N2) [Mo5O16]
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              240
_journal_page_last               246
_journal_paper_doi               10.1006/jssc.1999.8244
_journal_volume                  147
_journal_year                    1999
_chemical_formula_sum            'C4 H12 Mo5 N2 O16'
_chemical_formula_weight         823.86
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 115.960(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   23.3997(3)
_cell_length_b                   5.6222(1)
_cell_length_c                   14.4131(2)
_cell_volume                     1704.83(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6246
_diffrn_reflns_theta_max         1.94
_diffrn_reflns_theta_min         30.87
_exptl_crystal_density_diffrn    3.21
_exptl_crystal_density_meas      3.242(5)
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_ls_extinction_coef       0.00088(5)
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_all         0.0514
_refine_ls_wR_factor_gt          0.0495
_cod_database_code               6000734
Synthesis and characterization of uranium(IV)-bearing members of the [NZP] structural family
Hawkins, H. T.; Spearing, D. R.; Veirs, D. K.; Danis, J. A.; Smith, D. M.; Tait, C. D.; Runde, W. H.; Spilde, M. N.; Scheetz, B. E.; Chemistry of Materials 11 (1999) 2851–2857; doi:10.1021/cm990209f

data_6000735
_publ_section_title
;
 Synthesis and characterization of uranium(IV)-bearing members of the
 [NZP] structural family
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2851
_journal_page_last               2857
_journal_paper_doi               10.1021/cm990209f
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'K O12 P3 U2'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 102.019
_cell_angle_gamma                90.000
_cell_length_a                   17.4705
_cell_length_b                   6.7541
_cell_length_c                   8.0252
_cell_volume                     926.20
_cod_database_code               6000735
A powder diffraction study of iron oxide hydroxide nitrate, Fe2O(OH)(3)NO3 .H2O: ab initio structure determination and anion exchange reactions
Pelloquin, L.; Louer, M.; Louer, D.; Anales de Quimica International Edition 94 (1998) 369–373; doi:

data_6000736
_publ_section_title
;
 A powder diffraction study of iron oxide hydroxide nitrate,
 Fe2O(OH)(3)NO3 .H2O: ab initio structure determination and anion exchange
 reactions
;
_journal_coden_ASTM              AQIEFZ
_journal_name_full               'Anales de Quimica International Edition'
_journal_page_first              369
_journal_page_last               373
_journal_volume                  94
_journal_year                    1998
_chemical_formula_sum            'Fe2 H5 N O8'
_space_group_name_H-M_alt        'P 1 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.010
_cell_angle_gamma                90.000
_cell_length_a                   3.0844
_cell_length_b                   9.5080
_cell_length_c                   9.9930
_cell_volume                     293.01
_cod_database_code               6000736
Thermal expansion of synthetic aragonite condensed review of elastic properties
Lucas, A.; Mouallem-Bahout, M.; Carel, C.; Gaude, J.; Matecki, M.; Journal of Solid State Chemistry 146 (1999) 73–78; doi:10.1006/jssc.1999.8310

data_6000737
_publ_section_title
;
 Thermal expansion of synthetic aragonite condensed review of elastic
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              73
_journal_page_last               78
_journal_paper_doi               10.1006/jssc.1999.8310
_journal_volume                  146
_journal_year                    1999
_chemical_formula_sum            'C Ca O3'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.7444
_cell_length_b                   4.9620
_cell_length_c                   7.9700
_cell_volume                     227.17
_cod_duplicate_entry             6000259
_cod_database_code               6000737
Potassium lanthanum nitrate system: Phase equilibria and thermal and structural properties
Gobichon, A. E.; Auffredic, J. P.; Louer, D.; Journal of Solid State Chemistry 144 (1999) 68–80; doi:10.1006/jssc.1998.8119

data_6000738
_publ_section_title
;
 Potassium lanthanum nitrate system: Phase equilibria and thermal and
 structural properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              68
_journal_page_last               80
_journal_paper_doi               10.1006/jssc.1998.8119
_journal_volume                  144
_journal_year                    1999
_chemical_formula_sum            'K3 La2 N9 O27'
_space_group_name_H-M_alt        'P 41 3 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   13.6607
_cell_length_b                   13.6607
_cell_length_c                   13.6607
_cell_volume                     2549.29
_cod_duplicate_entry             6000298
_cod_database_code               6000738
Study of ammonolysis reactions with in situ X-ray diffraction: Detection and crystal structure of Li0.84W1.16N2
Kaskel, S.; Hohlwein, D.; Strahle, J.; Journal of Solid State Chemistry 138 (1998) 154–159; doi:10.1006/jssc.1998.7767

data_6000739
_publ_section_title
;
 Study of ammonolysis reactions with in situ X-ray diffraction: Detection
 and crystal structure of Li0.84W1.16N2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              154
_journal_page_last               159
_journal_paper_doi               10.1006/jssc.1998.7767
_journal_volume                  138
_journal_year                    1998
_chemical_formula_sum            'Li0.84 N W1.16'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   2.8809
_cell_length_b                   2.8809
_cell_length_c                   10.3456
_cell_volume                     74.36
_cod_database_code               6000739
X-ray powder diffraction data and structural characterization of Cu2GeS3 and Cu2SnS3
de Chalbaud, L. M.; Delgado, J. M.; Sagredo, V.; Ternary and Multinary Compounds 152 (1998) 151–154; doi:

data_6000740
_publ_section_title
;
 X-ray powder diffraction data and structural characterization of Cu2GeS3
 and Cu2SnS3
;
_journal_name_full               'Ternary and Multinary Compounds'
_journal_page_first              151
_journal_page_last               154
_journal_volume                  152
_journal_year                    1998
_chemical_formula_sum            'Cu2 Ge S3'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 108.370
_cell_angle_gamma                90.000
_cell_length_a                   6.4430
_cell_length_b                   11.3510
_cell_length_c                   6.4140
_cell_volume                     445.18
_cod_database_code               6000740
X-ray powder diffraction data and structural characterization of Cu2GeS3 and Cu2SnS3
de Chalbaud, L. M.; Delgado, J. M.; Sagredo, V.; Ternary and Multinary Compounds 152 (1998) 151–154; doi:

data_6000741
_publ_section_title
;
 X-ray powder diffraction data and structural characterization of Cu2GeS3
 and Cu2SnS3
;
_journal_name_full               'Ternary and Multinary Compounds'
_journal_page_first              151
_journal_page_last               154
_journal_volume                  152
_journal_year                    1998
_chemical_formula_sum            'Cu2 S3 Sn'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 109.760
_cell_angle_gamma                90.000
_cell_length_a                   6.6740
_cell_length_b                   11.5840
_cell_length_c                   6.6320
_cell_volume                     482.54
_cod_database_code               6000741
Neutron powder diffraction study of the low-temperature phases of KNO2
Onoda-Yamamuro, N.; Honda, H.; Ikeda, R.; Yamamuro, O.; Matsuo, T.; Oikawa, K.; Kamiyama, T.; Izumi, F.; Journal of Physics: Condensed Matter 10 (1998) 3341–3351; doi:10.1088/0953-8984/10/15/011

data_6000742
_publ_section_title
;
 Neutron powder diffraction study of the low-temperature phases of KNO2
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              3341
_journal_page_last               3351
_journal_paper_doi               10.1088/0953-8984/10/15/011
_journal_volume                  10
_journal_year                    1998
_chemical_formula_sum            'K N O2'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 108.274
_cell_angle_gamma                90.000
_cell_length_a                   4.4010
_cell_length_b                   9.5967
_cell_length_c                   6.9817
_cell_volume                     280.00
_diffrn_ambient_temperature      4
_cod_duplicate_entry             6000641
_cod_database_code               6000742
Neutron powder diffraction study of the low-temperature phases of KNO2
Onoda-Yamamuro, N.; Honda, H.; Ikeda, R.; Yamamuro, O.; Matsuo, T.; Oikawa, K.; Kamiyama, T.; Izumi, F.; Journal of Physics: Condensed Matter 10 (1998) 3341–3351; doi:10.1088/0953-8984/10/15/011

data_6000743
_publ_section_title
;
 Neutron powder diffraction study of the low-temperature phases of KNO2
;
_journal_name_full               'Journal of Physics: Condensed Matter'
_journal_page_first              3341
_journal_page_last               3351
_journal_paper_doi               10.1088/0953-8984/10/15/011
_journal_volume                  10
_journal_year                    1998
_chemical_formula_sum            'K N O2'
_space_group_name_H-M_alt        'R -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.0279
_cell_length_b                   5.0279
_cell_length_c                   10.0559
_cell_volume                     220.15
_diffrn_ambient_temperature      280
_cod_database_code               6000743
Powder diffraction of [Co(NH3)(5)CO3]NO3 .1/2H(2)O and [Co(NH3)(4)CO3]NO3 .1/2H(2)O
Wu, H. X.; Zhu, J. H.; Ma, L. D.; Shen, X. L.; Shi, G. S.; Powder Diffraction 13 (1998) 32–34; doi:10.1017/S0885715600009726

data_6000744
_publ_section_title
;
 Powder diffraction of [Co(NH3)(5)CO3]NO3 .1/2H(2)O and [Co(NH3)(4)CO3]NO3
 .1/2H(2)O
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              32
_journal_page_last               34
_journal_paper_doi               10.1017/S0885715600009726
_journal_volume                  13
_journal_year                    1998
_chemical_formula_sum            'C H16 Co5 N6 O6.5'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 106.261
_cell_angle_gamma                90.000
_cell_length_a                   7.6661
_cell_length_b                   9.6212
_cell_length_c                   7.0725
_cell_volume                     500.78
_cod_database_code               6000744
Powder diffraction of [Co(NH3)(5)CO3]NO3 .1/2H(2)O and [Co(NH3)(4)CO3]NO3 .1/2H(2)O
Wu, H. X.; Zhu, J. H.; Ma, L. D.; Shen, X. L.; Shi, G. S.; Powder Diffraction 13 (1998) 32–34; doi:10.1017/S0885715600009726

data_6000745
_publ_section_title
;
 Powder diffraction of [Co(NH3)(5)CO3]NO3 .1/2H(2)O and [Co(NH3)(4)CO3]NO3
 .1/2H(2)O
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              32
_journal_page_last               34
_journal_paper_doi               10.1017/S0885715600009726
_journal_volume                  13
_journal_year                    1998
_chemical_formula_sum            'C H13 Co N5 O6.5'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 91.350
_cell_angle_gamma                90.000
_cell_length_a                   10.5623
_cell_length_b                   22.7304
_cell_length_c                   7.5174
_cell_volume                     1804.32
_cod_database_code               6000745
Phase transitions in tris(3,5-dimethylpyrazol-1-yl)methane. The structure of the high-temperature phase from X-ray powder diffraction
Ochando, L. E.; Rius, J.; Louer, D.; Claramunt, R. M.; Lopez, C.; Elguero, J.; Amigo, J. M.; Acta Crystallographica Section B 53 (1997) 939–944; doi:10.1107/S0108768197007830

data_6000746
_publ_section_title
;
 Phase transitions in tris(3,5-dimethylpyrazol-1-yl)methane. The structure
 of the high-temperature phase from X-ray powder diffraction
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              939
_journal_page_last               944
_journal_paper_doi               10.1107/S0108768197007830
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C16 H22 N6'
_space_group_name_H-M_alt        'P 3'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   16.1520
_cell_length_b                   16.1520
_cell_length_c                   5.3530
_cell_volume                     1209.43
_cod_duplicate_entry             2101950
_cod_database_code               6000746
Crystal structure determination of zeolite n from synchrotron X-ray powder diffraction data
Christensen, A. N.; Fjellvag, H.; Acta Chemica Scandinavica 51 (1997) 969–973; doi:10.3891/acta.chem.scand.51-0969

data_6000747
_publ_section_title
;
 Crystal structure determination of zeolite n from synchrotron X-ray
 powder diffraction data
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              969
_journal_page_last               973
_journal_paper_doi               10.3891/acta.chem.scand.51-0969
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'Al10 Cl2 H16 K12 O48 Si10'
_space_group_name_H-M_alt        'I 2 2 2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.9041
_cell_length_b                   9.8860
_cell_length_c                   13.0900
_cell_volume                     1281.67
_cod_database_code               6000747
Crystal structure of Fe2O(SeO3)(2), a new oxoselenite compound with ferric iron in distorted tetrahedral coordination
Giester, G.; Zeitschrift für Kristallographie 211 (1996) 603–606; doi:10.1524/zkri.1996.211.9.603

data_6000748
_publ_section_title
;
 Crystal structure of Fe2O(SeO3)(2), a new oxoselenite compound with
 ferric iron in distorted tetrahedral coordination
;
_journal_coden_ASTM              ZEKRDZ
_journal_issue                   9
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              603
_journal_page_last               606
_journal_paper_doi               10.1524/zkri.1996.211.9.603
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Fe2 O7 Se2'
_space_group_name_H-M_alt        'P c c n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.6390
_cell_length_b                   12.8390
_cell_length_c                   13.2660
_cell_volume                     1130.77
_cod_database_code               6000748