LMucko/crystallography-open-database huggingface dataset:
Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals
Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander; Acta Crystallographica Section B 59 (2003) 60–71; doi:10.1107/S0108768102021791

data_2103851
_publ_section_title
;
 Influence of the molecular structures on the high-pressure and
 low-temperature phase transitions of plastic crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              60
_journal_page_last               71
_journal_paper_doi               10.1107/S0108768102021791
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C14 H36 Si3'
_chemical_formula_structural     Si[Si(CH3)3]2[C(CH3)3]2
_chemical_formula_sum            'C14 H36 Si3'
_chemical_formula_weight         288.7
_chemical_name_common
;
Di-tert-butyl-bis(trimethylsilyl)silane
;
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                110.343(3)
_cell_formula_units_Z            8
_cell_length_a                   17.0089(9)
_cell_length_b                   15.3159(8)
_cell_length_c                   15.9325(8)
_cell_measurement_temperature    105
_cell_volume                     3891.6(4)
_computing_cell_refinement       JANA2000
_computing_data_collection       'SPEC package ESRF '
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    DASH
_diffrn_ambient_temperature      105
_diffrn_measurement_device_type  two-circle
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.399828(2)
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.98550(10)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             1181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.63
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_constraints    59
_refine_ls_number_parameters     74
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.043
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.056
_refine_ls_wR_factor_ref         0.078
_cod_data_source_file            os0101.cif
_cod_data_source_block           2at105
_cod_original_cell_volume        3891.7(5)
_cod_original_sg_symbol_H-M      P_1_1_21/n
_cod_database_code               2103851
Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals
Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander; Acta Crystallographica Section B 59 (2003) 60–71; doi:10.1107/S0108768102021791

data_2103852
_publ_section_title
;
 Influence of the molecular structures on the high-pressure and
 low-temperature phase transitions of plastic crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              60
_journal_page_last               71
_journal_paper_doi               10.1107/S0108768102021791
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C13 H36 Si4'
_chemical_formula_structural     Si[Si(CH3)3]3[C(CH3)3]1
_chemical_formula_sum            'C13 H36 Si4'
_chemical_formula_weight         304.8
_chemical_name_common
;
Tert-butyl-tris(trimethylsilyl)silane
;
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2645(2)
_cell_length_b                   13.2645(2)
_cell_length_c                   13.2645(2)
_cell_measurement_temperature    295
_cell_volume                     2333.85(6)
_computing_cell_refinement       JANA2000
_computing_data_collection       'SPEC package ESRF '
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  two-circle
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.399828(2)
_exptl_absorpt_coefficient_mu    0.19
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.87770(4)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_F_000             680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.501
_refine_ls_R_factor_gt           0.047
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.043
_refine_ls_wR_factor_ref         0.158
_cod_data_source_file            os0101.cif
_cod_data_source_block           2at295
_cod_original_cell_volume        2333.90(10)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               2103852
Experimental charge density in the transition metal complex Mn~2~(CO)~10~: a comparative study
Farrugia, Louis J.; Mallinson, Paul R.; Stewart, Brian; Acta Crystallographica Section B 59 (2003) 234–247; doi:10.1107/S0108768103000892

data_2103866
_publ_section_title
;
 Experimental charge density in the transition metal complex
 Mn~2~(CO)~10~: a comparative study
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              234
_journal_page_last               247
_journal_paper_doi               10.1107/S0108768103000892
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'C10 Mn2 O10'
_chemical_formula_weight         389.98
_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'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.0780(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.1257(2)
_cell_length_b                   6.87990(10)
_cell_length_c                   14.3121(3)
_cell_volume                     1343.01(4)
_computing_molecular_graphics    'Koritsanszky et al, (1995)'
_computing_publication_material  'Koritsanszky et al, (1995)'
_computing_structure_refinement  'Koritsanszky et al, (1995)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         50.06
_diffrn_reflns_theta_min         3.31
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       'approximately spherical'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.200
_refine_ls_extinction_coef       0.231(7)
_refine_ls_extinction_method     'Becker-Coppens type 1 isotropic'
_refine_ls_goodness_of_fit_obs   2.161
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6532
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0135
_refine_ls_shift/esd_max         0.0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0157
_reflns_number_gt                6532
_reflns_number_total             7052
_reflns_threshold_expression     I>3u(I)
_cod_data_source_file            bs0019.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               2103866
_cod_database_fobs_code          2103866
(3+1)-Dimensional structure refinement of the fresnoite framework-structure type compound Ba~2~TiGe~2~O~8~
Höche, Thomas; Esmaeilzadeh, Saeid; Uecker, Reinhard; Lidin, Sven; Neumann, Wolfgang; Acta Crystallographica Section B 59 (2003) 209–216; doi:10.1107/S0108768102021353

data_2103882
_publ_section_title
;
 (3+1)-Dimensional structure refinement of the fresnoite
 framework-structure type compound Ba~2~TiGe~2~O~8~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              209
_journal_page_last               216
_journal_paper_doi               10.1107/S0108768102021353
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Ba2 Ge2 O8 Ti'
_chemical_formula_weight         595.7
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3014
_cell_length_b                   12.2837
_cell_length_c                   10.7367
_cell_volume                     1622.387
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    4.8763
_exptl_crystal_F_000             556
_refine_ls_extinction_method     none
_refine_ls_number_parameters     127
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          1.1180
_refine_ls_shift/su_mean         0.2869
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0514
_cod_data_source_file            sn0029.cif
_cod_data_source_block           I
_cod_original_cell_volume        1622.392
_cod_original_formula_sum        'Ba2 Ge2 O8 Ti1'
_cod_database_code               2103882
Redetermination of the crystal structure of α-copper phthalocyanine grown on KCl
Hoshino, Akitaka; Takenaka, Yoshiko; Miyaji, Hideki; Acta Crystallographica Section B 59 (2003) 393–403; doi:10.1107/S010876810300942X

data_2103883
_publ_section_title
;
 Redetermination of the crystal structure of \a-copper phthalocyanine
 grown on KCl
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              393
_journal_page_last               403
_journal_paper_doi               10.1107/S010876810300942X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C32 H16 Cu1 N8'
_chemical_formula_structural     'C32 H16 Cu1 N8'
_chemical_formula_sum            'C32 H16 Cu N8'
_chemical_formula_weight         576.07
_chemical_name_common            'copper phthalocyanine'
_chemical_name_systematic
;
Phthalocyaninato-copper(ii)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.22(7)
_cell_angle_beta                 90.62(4)
_cell_angle_gamma                90.32(8)
_cell_formula_units_Z            1
_cell_length_a                   12.886(2)
_cell_length_b                   3.769(3)
_cell_length_c                   12.061(3)
_cell_measurement_temperature    295
_cell_volume                     582.3(5)
_computing_data_collection       'R-AXIS (Rigaku, 1996)'
_computing_structure_refinement  'RIETAN2000 (Izumi, 2002b)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku RU-3V'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
_exptl_absorpt_coefficient_mu    1.67
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.05
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     83
_refine_ls_number_restraints     68
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/y~i~'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            bk0130.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/y~i~' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/y~i~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32 H16 Cu1 N8'
_cod_database_code               2103883
Structure of lithium benzilate hemihydrate solved by simulated annealing and difference Fourier synthesis from powder data
Mora, Asiloé J.; Fitch, Andrew N.; Ramirez, Belkis M.; Delgado, Gerzon E.; Brunelli, Michela; Wright, Jonathan; Acta Crystallographica Section B 59 (2003) 378–383; doi:10.1107/S0108768103004634

data_2103921
_publ_section_title
;
 Structure of lithium benzilate hemihydrate solved by simulated
 annealing and difference Fourier synthesis from powder data
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              378
_journal_page_last               383
_journal_paper_doi               10.1107/S0108768103004634
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     ' (C~6~H~5~)~2~C(OH)COO-, Li 1+, 0.5H~2~O'
_chemical_formula_sum            'C14 H12 Li O3.5'
_chemical_formula_weight         486.35
_chemical_name_common            'Lithium benzilate hemihydrate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.9980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.1916(2)
_cell_length_b                   5.53460(10)
_cell_length_c                   14.02890(10)
_cell_measurement_temperature    295
_cell_volume                     2425.30(5)
_computing_cell_refinement       GSAS
_computing_publication_material
;
;
_computing_structure_refinement  GSAS
_computing_structure_solution    DASH
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'High Resolution Diffractometer BM16'
_diffrn_radiation_monochromator  'Double crystal Si <111>'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8030300(10)
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      2.43
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Inet
_reflns_number_observed          1165
_cod_data_source_file            ws0002.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H24 Li2 O7'
_cod_original_formula_weight         486.35
_cod_original_formula_moiety         'C14 H13 Li O4, C14 H11 Li O3'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2425.31(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2103921
Structure‒property correlation over five phases and four transitions in Pb~5~Al~3~F~19~
Abrahams, S. C.; Ravez, J.; Ritter, H.; Ihringer, J.; Acta Crystallographica Section B 59 (2003) 557–574; doi:10.1107/S0108768103011509

data_2103956
_publ_section_title
;
 Structure--property correlation over five phases and four transitions
 in Pb~5~Al~3~F~19~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              557
_journal_page_last               574
_journal_paper_doi               10.1107/S0108768103011509
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Pb5 Al3 F19'
_chemical_formula_structural     'Pb5 Al3 F19'
_chemical_formula_sum            'Al3 F19 Pb5'
_chemical_formula_weight         1477.94
_chemical_name_common            'lead aluminum fluoride'
_chemical_name_systematic
;
  pentalead trialuminum nonadecafluoride
;
_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                90.001(10)
_cell_angle_beta                 90.5090(10)
_cell_angle_gamma                90.001(10)
_cell_formula_units_Z            4
_cell_length_a                   14.2624(2)
_cell_length_b                   14.2808(2)
_cell_length_c                   7.23400(10)
_cell_measurement_temperature    320(2)
_cell_volume                     1473.35(4)
_exptl_crystal_density_diffrn    6.6630(10)
_exptl_crystal_density_meas      6.66(5)
_exptl_crystal_density_method    'phase IV, by immersion in bromobenzene'
_exptl_crystal_F_000             2480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.300
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br0115.cif
_cod_data_source_block           I
_cod_original_cell_volume        1473.39(4)
_cod_original_sg_symbol_Hall     '-I 1'
_cod_database_code               2103956
The phases of [(CH~3~)~4~N](ClO~4~) at low temperature
Palacios, Elías; Burriel, Ramón; Ferloni, Paolo; Acta Crystallographica Section B 59 (2003) 625–633; doi:10.1107/S0108768103019013

data_2103959
_publ_section_title
;
 The phases of [(CH~3~)~4~N](ClO~4~) at low temperature
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              625
_journal_page_last               633
_journal_paper_doi               10.1107/S0108768103019013
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C H3)4 N Cl O4'
_chemical_formula_moiety         'C4 H12  N Cl O4'
_chemical_formula_structural     '(C H3)4 N Cl O4'
_chemical_formula_sum            'C4 H12 Cl N O4'
_chemical_formula_weight         173.60
_chemical_name_systematic
;
 tetramethylammonium perchlorate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.566(2)
_cell_length_b                   11.806(2)
_cell_length_c                   5.7292(11)
_cell_measurement_temperature    30.0(10)
_cell_volume                     782.3(2)
_computing_cell_refinement
'        FULLPROF (Rodriguez-Carvajal et. al 1987)'
_computing_data_collection       'Rigaku IUSA 2.8'
_computing_data_reduction        FULLPROF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    none
_diffrn_ambient_temperature      30.0(10)
_diffrn_measurement_device_type  'Dmax Rigaku diffractometer'
_diffrn_radiation_monochromator  graphite
_exptl_crystal_density_diffrn    1.474(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     34
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bs0018.cif
_cod_data_source_block           III
_cod_original_cell_volume        782.3(3)
_cod_original_sg_symbol_H-M      'P 2~1~ 2~1~ 2'
_cod_database_code               2103959
The phases of [(CH~3~)~4~N](ClO~4~) at low temperature
Palacios, Elías; Burriel, Ramón; Ferloni, Paolo; Acta Crystallographica Section B 59 (2003) 625–633; doi:10.1107/S0108768103019013

data_2103960
_publ_section_title
;
 The phases of [(CH~3~)~4~N](ClO~4~) at low temperature
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              625
_journal_page_last               633
_journal_paper_doi               10.1107/S0108768103019013
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C H3)4 N Cl O4'
_chemical_formula_moiety         'C4 H12  N Cl O4'
_chemical_formula_structural     '(C H3)4 N Cl O4'
_chemical_formula_sum            'C4 H12 Cl N O4'
_chemical_formula_weight         173.60
_chemical_name_systematic
;
 tetramethylammonium perchlorate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.639(3)
_cell_length_b                   11.798(3)
_cell_length_c                   5.7790(13)
_cell_measurement_temperature    100.0(10)
_cell_volume                     793.6(3)
_computing_cell_refinement
'        FULLPROF (Rodriguez-Carvajal et. al 1987)'
_computing_data_collection       'Rigaku IUSA 2.8'
_computing_data_reduction        FULLPROF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    none
_diffrn_ambient_temperature      100.0(10)
_diffrn_measurement_device_type  'Dmax Rigaku diffractometer'
_diffrn_radiation_monochromator  graphite
_exptl_crystal_density_diffrn    1.453(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     34
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            bs0018.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 2~1~ 2~1~ 2'
_cod_database_code               2103960