LMucko/crystallography-open-database huggingface dataset:
Proof of Supervalent Doping in Olivine LiFePO4
Wagemaker, Marnix; Ellis, Brian L.; Lützenkirchen-Hecht, Dirk; Mulder, Fokko M.; Nazar, Linda F.; Chemistry of Materials 20 (2008) 6313–; doi:10.1021/cm801781k

data_4001269
_publ_section_title
;
 Proof of Supervalent Doping in Olivine LiFePO4
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6313
_journal_paper_doi               10.1021/cm801781k
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Fe0.99 Li0.97 O4 P Zr0.01'
_chemical_formula_weight         157.87
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2008-08-22T13:46
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-08-22T13:46  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.31181(16)
_cell_length_b                   5.99753(10)
_cell_length_c                   4.69673(7)
_cell_volume                     290.471(8)
_pd_block_id                     2008-08-22T13:46|GEM25952SAVEANI|marnix|Overall
_pd_phase_name
'from C:/Marnix/MarnixDATA/ElasticND/LiFePO4-GEM2005/Li0_96Zr0_04/G'
_cod_data_source_file            cm801781k_si_004.cif
_cod_data_source_block           GEM25952SAVEANI_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (125
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (299 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        290.447(11)
_cod_database_code               4001269
Characterization of a Polymorphic System Exhibiting Substantial Variation of Solubility in a Fluorinated Solvent
Côte, Marie; Hughes, Colan E.; Austin, Talbir K.; Rogueda, Philippe G. A.; Pan, Zhigang; Harris, Kenneth D. M.; Griffiths, Peter C.; Journal of Physical Chemistry C 112 (2008) 14570–; doi:10.1021/jp800848w

data_1504387
_publ_section_title
;
 Characterization of a Polymorphic System Exhibiting Substantial Variation
 of Solubility in a Fluorinated Solvent
;
_journal_issue                   37
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              14570
_journal_paper_doi               10.1021/jp800848w
_journal_volume                  112
_journal_year                    2008
_chemical_formula_sum            'C21 H28 O14'
_chemical_formula_weight         504.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.4268(21)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   11.67891(25)
_cell_length_b                   21.3027(4)
_cell_length_c                   20.2268(5)
_cell_volume                     5023.27(19)
_pd_block_id                     2007-10-30T16:24|FROMMEOH_phase1|aTAbCDref||
_pd_phase_name                   Methanolate
_cod_data_source_file            jp800848w-file001.cif
_cod_data_source_block           FROMMEOH_phase_1
_cod_original_cell_volume        5023.26(13)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1504387
Formation of Flower-Like Carbon Nanosheet Aggregations and Their Electrochemical Application
Shen, Jian-Min; Feng, Yi-Tao; Journal of Physical Chemistry C 112 (2008) 13114–; doi:10.1021/jp802285c

data_1504400
_publ_section_title
;
 Formation of Flower-Like Carbon Nanosheet Aggregations and Their
 Electrochemical Application
;
_journal_issue                   34
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              13114
_journal_paper_doi               10.1021/jp802285c
_journal_volume                  112
_journal_year                    2008
_chemical_formula_structural     'Fe S'
_chemical_formula_sum            'Fe S'
_chemical_name_systematic
;
Iron sulfide
;
_space_group_IT_number           194
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_date             08-01-06
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-01-06
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   3.4450
_cell_length_b                   3.4450
_cell_length_c                   5.7630
_cell_volume                     59.232
_cod_data_source_file            jp802285c-file004.cif
_cod_data_source_block           53526
_cod_original_cell_volume        59.2
_cod_original_sg_symbol_Hall     -P_6c_2c
_cod_original_formula_sum        'Fe1 S1'
_cod_database_code               1504400
One-pot synthesis of core-modified meso-aryl calix[5]phyrin and N-fused [24]pentaphyrin.
Gokulnath, Sabapathi; Chandrashekar, Tavarekere K.; Organic letters 10 (2008) 637–640; doi:10.1021/ol7029728

data_1504537
_publ_section_title
;
 One-pot synthesis of core-modified meso-aryl calix[5]phyrin and N-fused
 [24]pentaphyrin.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              637
_journal_page_last               640
_journal_paper_doi               10.1021/ol7029728
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C67 H49 F15 N4 Se'
_chemical_formula_weight         1274.060
_chemical_name_common
;
Se-Calix[5]phyrin
;
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             08-01-09
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             08-01-09
_cell_angle_alpha                87.740
_cell_angle_beta                 69.230
_cell_angle_gamma                74.180
_cell_formula_units_Z            2
_cell_length_a                   14.3170
_cell_length_b                   14.4940
_cell_length_c                   15.3440
_cell_volume                     2858.548
_refine_ls_R_factor_all          0.128
_cod_data_source_file            ol7029728-file003.cif
_cod_data_source_block           25sepem
_cod_original_cell_volume        2858.5
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               1504537
Carbophosphazene-Supported Ligand Systems Containing Pyrazole/Guanidine Coordinating Groups
Vadapalli Chandrasekhar; Venkatasubbiah Krishnan; Ramachandran Azhakar; Tapas Senapati; Atanu Dey; R. Suriya Narayanan; Inorganic Chemistry 50 (2011) 2568–2579; doi:10.1021/ic102415x

data_4324695
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
 Carbophosphazene-Supported Ligand Systems Containing Pyrazole/Guanidine
 Coordinating Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2568
_journal_page_last               2579
_journal_paper_doi               10.1021/ic102415x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C28 H37 Cl N11 O P Pd'
_chemical_formula_weight         716.510
_space_group_IT_number           15
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_date             09-04-22
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             09-04-22
_cell_angle_alpha                90.000
_cell_angle_beta                 95.464(18)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   15.657(2)
_cell_length_b                   25.340(3)
_cell_length_c                   16.686(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6590.1(17)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_refine_ls_R_factor_all          0.110
_cod_data_source_file            ic102415x_si_002_07.cif
_cod_data_source_block           compound-7
_cod_original_sg_symbol_Hall     -I2ya
_cod_database_code               4324695
An Incommensurately Modulated Structure of η'-Phase of Cu3+xSi Determined by Quantitative Electron Diffraction Tomography
Lukáš Palatinus; Mariana Klementová; Vladislav Dřínek; Markéta Jarošová; Václav Petříček; Inorganic Chemistry 50 (2011) 3743–3751; doi:10.1021/ic200102z

data_4324909
_publ_section_title
;
 An Incommensurately Modulated Structure of \h'-Phase of Cu3+xSi
 Determined by Quantitative Electron Diffraction Tomography
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3743
_journal_page_last               3751
_journal_paper_doi               10.1021/ic200102z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Cu6.626 Ge Si'
_chemical_formula_weight         524.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           162
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_audit_creation_method           'Jana2006 Version : 09/09/2010'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            48
_cell_length_a                   16.4336
_cell_length_b                   16.4336
_cell_length_c                   22.2284
_cell_measurement_temperature    293
_cell_volume                     5198.814
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'transmission electron microscope'
_diffrn_measurement_device_type  'Philips CM120'
_diffrn_measurement_method       \o-scan
_diffrn_radiation_type           electrons
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_R_equivalents  0.1675
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6383
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    8.0363
_exptl_crystal_F_000             11392
_cod_data_source_file            ic200102z_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        5198.813
_cod_original_sg_symbol_Hall     '-P 3;-2'
_cod_original_formula_sum        'Cu6.626 Ge1 Si1'
_cod_database_code               4324909
_cod_database_fobs_code          4324909
RbCN3H4: The First Structurally Characterized Salt of a New Class of Guanidinate Compounds
Veronika Hoepfner; Richard Dronskowski; Inorganic Chemistry 50 (2011) 3799–3803; doi:10.1021/ic2002089

data_4324922
_publ_contact_author_email       drons@HAL9000.ac.rwth-aachen.de
_publ_contact_author_name        'R. Dronskowski'
_publ_section_title
;
 RbCN3H4: The First Structurally Characterized Salt of a New Class of
 Guanidinate Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3799
_journal_page_last               3803
_journal_paper_doi               10.1021/ic2002089
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C H4 N3 Rb'
_chemical_formula_weight         143.5
_chemical_name_systematic        RbCN3H4
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.93699(18)
_cell_length_b                   7.00094(16)
_cell_length_c                   7.50868(18)
_cell_measurement_temperature    10
_cell_volume                     364.662(15)
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        100.00000
_pd_meas_2theta_range_min        6.00000
_pd_meas_number_of_points        4701
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        100.0192
_pd_proc_2theta_range_min        6.0192
_pd_proc_ls_prof_R_factor        5.3366
_pd_proc_ls_prof_wR_expected     4.4067
_pd_proc_ls_prof_wR_factor       6.8032
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     26
_refine_ls_number_reflns         223
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.7457
_cod_data_source_file            ic2002089_si_001_1.cif
_cod_data_source_block           RbCN3H4
_cod_original_cell_volume        364.663(15)
_cod_database_code               4324922
RbCN3H4: The First Structurally Characterized Salt of a New Class of Guanidinate Compounds
Veronika Hoepfner; Richard Dronskowski; Inorganic Chemistry 50 (2011) 3799–3803; doi:10.1021/ic2002089

data_4324923
_publ_contact_author_email       drons@HAL9000.ac.rwth-aachen.de
_publ_contact_author_name        'R. Dronskowski'
_publ_section_title
;
 RbCN3H4: The First Structurally Characterized Salt of a New Class of
 Guanidinate Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3799
_journal_page_last               3803
_journal_paper_doi               10.1021/ic2002089
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'H3 O2 Rb'
_chemical_name_systematic        RbOH(H2O)
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.0892(12)
_cell_length_b                   11.205(3)
_cell_length_c                   6.0175(17)
_cell_volume                     275.72(13)
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        100.0192
_pd_proc_2theta_range_min        6.0192
_pd_proc_ls_prof_R_factor        5.3366
_pd_proc_ls_prof_wR_expected     4.4067
_pd_proc_ls_prof_wR_factor       6.8032
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     26
_refine_ls_number_reflns         101
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            16.3981
_cod_data_source_file            ic2002089_si_001_2.cif
_cod_data_source_block           RbOH(H2O)
_cod_original_cell_volume        275.72(14)
_cod_database_code               4324923
Synthesis and Structure of a Dinuclear Gold(II) Complex with Terminal Fluoride Ligands
Doris Y. Melgarejo; Gina M. Chiarella; John P. Fackler; Lisa M. Perez; Alexandre Rodrigue-Witchel; Christian Reber; Inorganic Chemistry 50 (2011) 4238–4240; doi:10.1021/ic200394q

data_4325111
_publ_section_title
;
 Synthesis and Structure of a Dinuclear Gold(II) Complex with Terminal
 Fluoride Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4238
_journal_page_last               4240
_journal_paper_doi               10.1021/ic200394q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C42 H48 Au2 N6 O6'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                65.3790(10)
_cell_angle_beta                 74.256(2)
_cell_angle_gamma                73.1820(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5476(10)
_cell_length_b                   11.8256(14)
_cell_length_c                   11.8508(14)
_cell_volume                     1026.6(2)
_cod_data_source_file            ic200394q_si_002.cif
_cod_data_source_block           y:\jpf\d90a\work\d90a-1
_cod_original_cell_volume        1026.63
_cod_database_code               4325111
Layered Perovskite-Like Pb2Fe2O5 Structure as a Parent Matrix for the Nucleation and Growth of Crystallographic Shear Planes
Dmitry Batuk; Joke Hadermann; Artem Abakumov; Thomas Vranken; An Hardy; Marlies Van Bael; Gustaaf Van Tendeloo; Inorganic Chemistry 50 (2011) 4978–4986; doi:10.1021/ic200211x

data_4325200
_publ_section_title
;
 Layered Perovskite-Like Pb2Fe2O5 Structure as a Parent Matrix for the
 Nucleation and Growth of Crystallographic Shear Planes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4978
_journal_page_last               4986
_journal_paper_doi               10.1021/ic200211x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Fe9 O22.5 Pb9'
_chemical_formula_weight         2727.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.9047(2)
_cell_length_b                   3.9047(2)
_cell_length_c                   36.000(3)
_cell_measurement_temperature    293
_cell_volume                     548.88(6)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    178.006
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    8.2483
_refine_ls_extinction_method     none
_cod_data_source_file            ic200211x_si_002.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_Hall     '-I 4;-2'
_cod_database_code               4325200
Ferrocenylene- and Carbosiloxane-Bridged Bis(sila[1]ferrocenophanes) E[SiMe2-X-SiMeFC]2{E = (η5-C5H4)Fe(η5-C5H4) or O; X = (CH2)n(n= 2, 3, 6); CHCH;FC= (η5-C5H4)2Fe}
Kumar, Mukesh; Metta-Magana, Alejandro J.; Pannell, Keith H.; Organometallics 27 (2008) 6457–; doi:10.1021/om800537b

data_4072037
_publ_section_title
;
 Ferrocenylene- and Carbosiloxane-Bridged Bis(sila[1]ferrocenophanes)
 E[SiMe2-X-SiMeFC]2{E = (\h5-C5H4)Fe(\h5-C5H4) or O; X = (CH2)n(n= 2, 3,
 6); CH&#xE5FB;CH;FC= (\h5-C5H4)2Fe}
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6457
_journal_paper_doi               10.1021/om800537b
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C30 H42 Fe2 O Si4'
_chemical_formula_weight         642.70
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.280(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.520(3)
_cell_length_b                   18.126(6)
_cell_length_c                   10.723(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1581.2(9)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        23.31
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.076
_cod_data_source_file            om800537b_si_001.cif
_cod_data_source_block           m005mkm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4072037
Sr2MgMoO6-δ: Structure, Phase Stability, and Cation Site Order Control of Reduction
Bernuy-Lopez, Carlos; Allix, Mathieu; Bridges, Craig A.; Claridge, John B.; Rosseinsky, Matthew J.; Chemistry of Materials 19 (2007) 1035–; doi:10.1021/cm0624116

data_4001302
_publ_section_title
;
 Sr2MgMoO6-\d:&#x00A0; Structure, Phase Stability, and Cation Site Order
 Control of Reduction
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1035
_journal_paper_doi               10.1021/cm0624116
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Mg Mo O6 Sr2'
_chemical_formula_weight         391.48
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                89.9907(19)
_cell_angle_beta                 89.9723(9)
_cell_angle_gamma                89.9962(18)
_cell_formula_units_Z            2
_cell_length_a                   5.566661(21)
_cell_length_b                   5.566118(21)
_cell_length_c                   7.919158(17)
_cell_volume                     245.3726(14)
_pd_block_id
2006-10-06T09:51|I1BAR_NEUTRON_BS_FIN_phase1|JBC||
_pd_phase_name                   Sr2MgMoO6
_cod_data_source_file            cm0624116si20061009_081917.cif
_cod_data_source_block           I1BAR_NEUTRON_BS_FIN_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (72
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (527 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        245.3730(10)
_cod_database_code               4001302