LMucko/crystallography-open-database huggingface dataset:
<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions
Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke; Acta Crystallographica Section B 62 (2006) 474–479; doi:10.1107/S0108768106004629

data_2100501
_publ_section_title
;
 <i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i>
 = halogen, <i>L</i> = neutral ligand); the crystal structure of
 <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the
 pressure dependence of its unit-cell dimensions
;
_journal_coeditor_code           RY5001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               479
_journal_paper_doi               10.1107/S0108768106004629
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C4 H12 Cl2 Pt S2'
_chemical_formula_weight         390.25
_chemical_name_systematic
;
trans-bis(dimethyl sulphide)platinum dichloride.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.256(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.5335(8)
_cell_length_b                   5.5545(4)
_cell_length_c                   9.4126(9)
_cell_measurement_temperature    295(2)
_cell_volume                     374.04(6)
_computing_data_collection       ' MAR CCD'
_computing_data_reduction        Fit2D
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'MAR Desktop Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   2.39
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.02
_reflns_number_total             151
_cod_data_source_file            ry5001.cif
_cod_data_source_block           tptcl2dms2_8.001GPa_publ
_cod_original_cell_volume        374.05(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H12 Cl2 Pt1 S2'
_cod_database_code               2100501
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2100506
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 Ca F6 O6 S2'
_chemical_formula_weight         338.20
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.60549(3)
_cell_length_b                   5.605486
_cell_length_c                   31.1417(2)
_cell_volume                     847.420(10)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   2.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          1.97
_refine_ls_shift/su_mean         0.11
_reflns_number_total             119
_cod_data_source_file            sn5032.cif
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C2 Ca F6.00 O6.00 S2'
_cod_database_code               2100506
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2100507
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 Cu F6 O6 S2'
_chemical_formula_weight         361.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                103.523(3)
_cell_angle_beta                 118.085(3)
_cell_angle_gamma                79.459(3)
_cell_formula_units_Z            1
_cell_length_a                   4.98965(19)
_cell_length_b                   10.7668(4)
_cell_length_c                   4.82189(17)
_cell_volume                     221.402(14)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.24804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   1.29
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.42
_refine_ls_shift/su_mean         0.08
_reflns_number_total             659
_cod_data_source_file            sn5032.cif
_cod_database_code               2100507
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2100508
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 F6 O6 S2 Zn'
_chemical_formula_weight         363.50
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   4.97873(6)
_cell_length_b                   4.97873
_cell_length_c                   31.3165(7)
_cell_volume                     672.27(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.24804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          1.58
_refine_ls_shift/su_mean         0.69
_reflns_number_total             231
_cod_data_source_file            sn5032.cif
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C2 F6.00 O6.00 S2 Zn'
_cod_database_code               2100508
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2100509
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 F6 Mg O6 S2'
_chemical_formula_weight         322.43
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.0494(5)
_cell_length_b                   5.0494
_cell_length_c                   31.033(2)
_cell_volume                     685.23(9)
_cod_data_source_file            sn5032.cif
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2100509
Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~ (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
Dinnebier, Robert; Sofina, Natalia; Hildebrandt, Lars; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 62 (2006) 467–473; doi:10.1107/s0108768106009517

data_2100510
_publ_section_title
;
 Crystal structures of the trifluoromethyl sulfonates M(SO~3~CF~3~)~2~
 (M = Mg, Ca, Ba, Zn, Cu) from synchrotron X-ray powder diffraction data
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           SN5032
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              467
_journal_page_last               473
_journal_paper_doi               10.1107/s0108768106009517
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C2 Ba F6 O6 S2'
_chemical_formula_weight         435.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.379(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.7505(10)
_cell_length_b                   4.90797(11)
_cell_length_c                   9.6949(3)
_cell_volume                     1018.01(6)
_cod_data_source_file            sn5032.cif
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2100510
Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting and pseudosymmetry
Barnes, Paris W.; Lufaso, Michael W.; Woodward, Patrick M.; Acta Crystallographica Section B 62 (2006) 384–396; doi:10.1107/S0108768106002448

data_2100512
_publ_section_title
;
 Structure determination of <i>A</i>~2~<i>M</i>^3+^TaO~6~ and
 <i>A</i>~2~<i>M</i>^3+^NbO~6~ ordered perovskites: octahedral tilting
 and pseudosymmetry
;
_journal_coeditor_code           WS5031
_journal_date_accepted           2006-01-19
_journal_date_recd_electronic    2005-06-10
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              384
_journal_page_last               396
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106002448
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ba2 Nb O6 Y'
_chemical_formula_weight         552.47
_space_group_IT_number           225
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.44114(11)
_cell_length_b                   8.44114(11)
_cell_length_c                   8.44114(11)
_cell_measurement_temperature    298
_cell_volume                     601.455(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device       BT-1
_diffrn_measurement_method       reactor
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         NIST
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5403
_exptl_crystal_density_diffrn    6.101
_refine_ls_goodness_of_fit_all   1.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ws5031.cif
_cod_data_source_block           Ba2YNbO6
_cod_original_cell_volume        601.455(2)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               2100512
Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature
Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.; Acta Crystallographica Section B 62 (2006) 627–633; doi:10.1107/S0108768106011608

data_2100520
_publ_section_title
;
 Synchrotron and neutron diffraction study of
 4-methylpyridine-<i>N</i>-oxide at low temperature
;
_journal_coeditor_code           AV5052
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              627
_journal_page_last               633
_journal_paper_doi               10.1107/S0108768106011608
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C5 D4 N O,(CD3)'
_chemical_formula_sum            'C6 D7 N O'
_chemical_formula_weight         116
_chemical_melting_point          463
_chemical_name_common            N-oxipicoline
_chemical_name_systematic        4-methylpyridine-N-oxide
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   7.9411(2)
_cell_length_b                   7.9411(2)
_cell_length_c                   19.6002(5)
_cell_measurement_temperature    250
_cell_volume                     1236.01(5)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      250
_diffrn_measurement_device_type  'home made powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength neutron'
_diffrn_radiation_wavelength     1.22530
_exptl_crystal_colour            white
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_number_parameters     49
_refine_ls_number_reflns         605
_refine_ls_number_restraints     0
_cod_data_source_file            av5052.cif
_cod_data_source_block           250K
_cod_original_cell_volume        1236.03(6)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2100520
_cod_database_fobs_code          2100520
Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature
Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.; Acta Crystallographica Section B 62 (2006) 627–633; doi:10.1107/S0108768106011608

data_2100521
_publ_section_title
;
 Synchrotron and neutron diffraction study of
 4-methylpyridine-<i>N</i>-oxide at low temperature
;
_journal_coeditor_code           AV5052
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              627
_journal_page_last               633
_journal_paper_doi               10.1107/S0108768106011608
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C5 D4 N O,(CD3)'
_chemical_formula_sum            'C6 D7 N O'
_chemical_formula_weight         116
_chemical_melting_point          463
_chemical_name_common            N-oxipicoline
_chemical_name_systematic        4-methylpyridine-N-oxide
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   12.1382(3)
_cell_length_b                   10.2367(2)
_cell_length_c                   19.5676(3)
_cell_measurement_temperature    100
_cell_volume                     2431.37(9)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'home made powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron'
_diffrn_radiation_wavelength     1.22530
_exptl_crystal_colour            white
_refine_ls_goodness_of_fit_all   1.93
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1041
_refine_ls_number_restraints     0
_cod_data_source_file            av5052.cif
_cod_data_source_block           100K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_cell_volume        2431.36(8)
_cod_original_sg_symbol_H-M      'F D D D'
_cod_database_code               2100521
_cod_database_fobs_code          2100521
Synchrotron and neutron diffraction study of 4-methylpyridine-<i>N</i>-oxide at low temperature
Damay, F.; Carretero-Genevrier, A.; Cousson, A.; Rodriguez-Carvajal, J.; Van Beek, W.; Fillaux, F.; Acta Crystallographica Section B 62 (2006) 627–633; doi:10.1107/S0108768106011608

data_2100522
_publ_section_title
;
 Synchrotron and neutron diffraction study of
 4-methylpyridine-<i>N</i>-oxide at low temperature
;
_journal_coeditor_code           AV5052
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              627
_journal_page_last               633
_journal_paper_doi               10.1107/S0108768106011608
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C5 D4 N O,(CD3)'
_chemical_formula_sum            'C6 D7 N O'
_chemical_formula_weight         116
_chemical_melting_point          463
_chemical_name_common            N-oxipicoline
_chemical_name_systematic        4-methylpyridine-N-oxide
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            32
_cell_length_a                   15.41038(19)
_cell_length_b                   15.41038(19)
_cell_length_c                   19.6800(3)
_cell_measurement_temperature    10
_cell_volume                     4673.60(11)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      10
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.22530
_exptl_crystal_colour            white
_refine_ls_goodness_of_fit_all   2.35
_refine_ls_number_parameters     36
_refine_ls_number_reflns         8161
_refine_ls_number_restraints     0
_cod_data_source_file            av5052.cif
_cod_data_source_block           10K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        4673.61(10)
_cod_database_code               2100522
_cod_database_fobs_code          2100522