LMucko/crystallography-open-database huggingface dataset:
Rietveld refinement of Sr~5~(AsO~4~)~3~Cl from high-resolution synchrotron data
Bell, Anthony M. T.; Henderson, C. Michael B.; Wendlandt, Richard F.; Harrison, Wendy J.; Acta Crystallographica Section E 65 (2009) i16–i17; doi:10.1107/S1600536809005054

data_2220994
_publ_section_title
;
 Rietveld refinement of Sr~5~(AsO~4~)~3~Cl from high-resolution
 synchrotron data
;
_journal_coeditor_code           BR2096
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i16
_journal_page_last               i17
_journal_paper_doi               10.1107/S1600536809005054
_journal_volume                  65
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Sr5 (As O4)3 Cl'
_chemical_formula_structural     'Sr5 (As O4)3 Cl'
_chemical_formula_sum            'As3 Cl O12 Sr5'
_chemical_formula_weight         890.307
_chemical_name_common            'Strontium As-apatite'
_chemical_name_systematic
;
pentastrontium tris[arsenate(V)] chloride
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.19690(10)
_cell_length_b                   10.19690(10)
_cell_length_c                   7.28108(9)
_cell_measurement_temperature    298
_cell_volume                     655.636(12)
_computing_cell_refinement       'CELREF (Laugier & Bochu, 2003)'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement
'GSAS (Larson & Von Dreele (2004) and EXPGUI (Toby, 2001)'
_computing_structure_solution    'coordinates taken from a related compound'
_database_code_amcsd             0010490
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'In-house design'
_diffrn_radiation_monochromator  'Si(111) channel-cut crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.998043
_exptl_crystal_density_diffrn    4.5097(2)
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   1.998
_refine_ls_number_constraints    4
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.001
_cod_data_source_file            br2096.cif
_cod_data_source_block           I
_cod_original_cell_volume        655.63(2)
_cod_original_formula_sum        'As3 Cl1 O12 Sr5'
_cod_database_code               2220994
_amcsd_formula_title             Sr5(AsO4)3Cl
A synchrotron study of Na~2.27~Ho~7.73~(SiO~4~)~6~O~0.72~
Rosales, Ivonne; Orozco, Eligio; Bucio, Lauro; Fuentes, Maria E.; Fuentes, Luis; Acta Crystallographica Section E 65 (2009) i33–; doi:10.1107/S1600536809011866

data_2221592
_publ_section_title
;
 A synchrotron study of Na~2.27~Ho~7.73~(SiO~4~)~6~O~0.72~
;
_journal_coeditor_code           BR2094
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i33
_journal_paper_doi               10.1107/S1600536809011866
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'Na2.27 Ho7.73 (Si O4)6 O0.72'
_chemical_formula_sum            'Ho7.73 Na2.27 O24.72 Si6'
_chemical_formula_weight         1891.09
_chemical_name_common            Oxyapatite
_chemical_name_systematic
;
Sodium holmium orthosilicate oxyapatite
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.34050(10)
_cell_length_b                   9.34050(10)
_cell_length_c                   6.76380(10)
_cell_measurement_temperature    295
_cell_volume                     511.048(11)
_computing_cell_refinement       'DICVOL (Boultif & Lou\"er,2004)'
_computing_data_collection       ' SSRL software'
_computing_data_reduction        'FULLPROF (Rodr\'iguez-Carvajal, 2006)'
_computing_molecular_graphics    'ATOMS (Dowty, 1994)'
_computing_publication_material  'ATOMS (Dowty, 1994)'
_computing_structure_refinement  'FULLPROF (Rodr\'iguez-Carvajal, 2006)'
_computing_structure_solution    'coordinates taken from an isotypic compound'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  SSRL
_diffrn_radiation_monochromator  Si(111)
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    6.145
_exptl_crystal_F_000             822.8
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     22
_refine_ls_number_reflns         281
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br2094.cif
_cod_data_source_block           I
_cod_original_cell_volume        511.050(10)
_cod_database_code               2221592
Cubic ZrW~1.75~Mo~0.25~O~8~ from a Rietveld refinement based on neutron powder diffraction data
Deng, Xuebin; Cao, Yilong; Tao, Juzhou; Zhao, Xinhua; Acta Crystallographica Section E 65 (2009) i36–i37; doi:10.1107/S1600536809015281

data_2221852
_publ_section_title
;
 Cubic ZrW~1.75~Mo~0.25~O~8~ from a Rietveld refinement based on
 neutron powder diffraction data
;
_journal_coeditor_code           WM2222
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i36
_journal_page_last               i37
_journal_paper_doi               10.1107/S1600536809015281
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Zr W1.75 Mo0.25 O8'
_chemical_formula_structural     'Zr (W1.75 Mo0.25 O8)'
_chemical_formula_sum            'Mo0.25 O8 W1.75 Zr'
_chemical_formula_weight         564.93
_chemical_name_systematic
;
Zirconium tungsten molybdenum octaoxide
;
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.156880(17)
_cell_length_b                   9.156880(17)
_cell_length_c                   9.156880(17)
_cell_measurement_temperature    298
_cell_volume                     767.790(2)
_computing_cell_refinement       'GSAS (Larson & von Dreele (2000)'
_computing_data_collection
'IPNS local software (Worlton <i>et al.</i>,  2006)'
_computing_data_reduction
'IPNS local software (Worlton <i>et al.</i>,  2006)'
_computing_molecular_graphics    'VICS-II (Izumi & Dilanian, 2005)'
_computing_publication_material  'GSAS (Larson & von Dreele (2000)'
_computing_structure_refinement  'GSAS (Larson & von Dreele, 2000)'
_computing_structure_solution    'GSAS (Larson & von Dreele, 2000)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  GPPD
_diffrn_radiation_wavelength     0.5-4.4
_exptl_crystal_density_diffrn    4.887
_refine_ls_goodness_of_fit_all   1.53
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1893
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            wm2222.cif
_cod_data_source_block           I
_cod_original_cell_volume        767.790(4)
_cod_original_formula_sum        'Mo0.25 O8.00 W1.75 Zr'
_cod_database_code               2221852
A novel strategy for <i>ab initio</i> structure determination using micro-powder X-ray diffraction: structure solution and refinement of 3-bromophenylboronic acid and tris(4-bromophenyl)boroxine
Nattamai S. P. Bhuvanesh; Joseph H. Reibenspies; Peter L. Lee; Yuegang Zhang; Journal of Applied Crystallography 38 (2005) 632–638; doi:10.1107/S0021889805015827

data_2300000
_publ_section_title
;
 A novel strategy for <i>ab initio</i> structure determination using
 micro-powder X-ray diffraction: structure solution and refinement of
 3-bromophenylboronic acid and tris(4-bromophenyl)boroxine
;
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              632
_journal_page_last               638
_journal_paper_doi               10.1107/S0021889805015827
_journal_volume                  38
_journal_year                    2005
_chemical_formula_iupac          'Br (C6 H4) B (O H)2'
_chemical_formula_moiety         'H6 O2 B C6 Br'
_chemical_formula_structural     'Br (C6 H4) B (O H)2'
_chemical_formula_sum            'C6 H6 B Br O2'
_chemical_formula_weight         200.83
_chemical_name_systematic
;
3-borophenylboronic acid
;
_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'
_cell_angle_alpha                90.000
_cell_angle_beta                 93.357(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.7797(4)
_cell_length_b                   5.3085(2)
_cell_length_c                   9.3757(3)
_cell_measurement_temperature    295
_cell_volume                     784.02(4)
_computing_cell_refinement       'CRYSFIRE, CHEKCELL'
_computing_data_collection       MAR
_computing_data_reduction        FIT-2D
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    'DASH & FOX'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  1-BM
_diffrn_radiation_monochromator  'PSL Si(111)'
_exptl_absorpt_coefficient_mu    35.0
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     30
_refine_ls_shift/su_max          .01
_cod_data_source_file            aj5037.cif
_cod_data_source_block           3BPBA
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2300000
A novel strategy for <i>ab initio</i> structure determination using micro-powder X-ray diffraction: structure solution and refinement of 3-bromophenylboronic acid and tris(4-bromophenyl)boroxine
Nattamai S. P. Bhuvanesh; Joseph H. Reibenspies; Peter L. Lee; Yuegang Zhang; Journal of Applied Crystallography 38 (2005) 632–638; doi:10.1107/S0021889805015827

data_2300001
_publ_section_title
;
 A novel strategy for <i>ab initio</i> structure determination using
 micro-powder X-ray diffraction: structure solution and refinement of
 3-bromophenylboronic acid and tris(4-bromophenyl)boroxine
;
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              632
_journal_page_last               638
_journal_paper_doi               10.1107/S0021889805015827
_journal_volume                  38
_journal_year                    2005
_chemical_formula_iupac          'Br (C6 H4)3 (B O)3'
_chemical_formula_moiety         'H12 O3 B3 C18 Br3'
_chemical_formula_structural     '(Br (C6 H4) B O)3'
_chemical_formula_sum            'C18 H12 B3 Br3 O3'
_chemical_formula_weight         548.31
_chemical_name_systematic
;
Tris(4-bromophenyl)boroxine
;
_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                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   18.9289(6)
_cell_length_b                   21.8872(6)
_cell_length_c                   4.8842(2)
_cell_measurement_temperature    295
_cell_volume                     2023.53(12)
_computing_cell_refinement       'CRYSFIRE, CHEKCELL'
_computing_data_collection       MAR
_computing_data_reduction        FIT-2D
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    'DASH & FOX'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  1-BM
_diffrn_radiation_monochromator  'PSL Si(111)'
_exptl_absorpt_coefficient_mu    41.8
_exptl_crystal_density_diffrn    1.80
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     29
_refine_ls_shift/su_max          .01
_cod_data_source_file            aj5037.cif
_cod_data_source_block           T4BPB
_cod_original_cell_volume        2023.50(10)
_cod_original_sg_symbol_Hall     -P_2ac_2n
_cod_database_code               2300001
Contribution of powder diffraction for structure refinements of aperiodic misfit cobalt oxides
Dominique Grebille; Sebastien Lambert; Francoise Bouree; Vaclav Petricek; Journal of Applied Crystallography 37 (2004) 823–831; doi:10.1107/S0021889804018096

data_2300002
_publ_section_title
;
 Contribution of powder diffraction for structure refinements of
 aperiodic misfit cobalt oxides
;
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              823
_journal_page_last               831
_journal_paper_doi               10.1107/S0021889804018096
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'Ca0.816 Co0.28 Cu0.72 O2'
_chemical_formula_weight         127
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   ?P?
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.7954
_cell_length_b                   6.3078
_cell_length_c                   10.6017
_cell_volume                     186.938
_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     1.2251
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    4.5095
_exptl_crystal_F_000             243
_refine_ls_extinction_method     none
_refine_ls_number_parameters     41
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.0462
_refine_ls_shift/su_mean         0.0077
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0241
_refine_ls_wR_factor_ref         0.0243
_cod_data_source_file            cg5006.cif
_cod_data_source_block           I
_cod_original_cell_volume        186.9367
_cod_database_code               2300002
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300020
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_chemical_name_common            'gamma-HNIW, gamma-CL20'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2272(7)
_cell_length_b                   8.1692(5)
_cell_length_c                   14.8920(8)
_cell_measurement_temperature    298.0(10)
_cell_volume                     1520.0(2)
_diffrn_ambient_temperature      298.0(10)
_exptl_crystal_density_diffrn    1.915
_refine_ls_R_factor_obs          0.0411
_refine_ls_wR_factor_obs         0.1047
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300020
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300021
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_chemical_name_common            'gamma-HNIW, gamma-CL20'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1670(3)
_cell_length_b                   8.16760(10)
_cell_length_c                   14.84360(10)
_cell_measurement_temperature    250.0(10)
_cell_volume                     1509.34(4)
_diffrn_ambient_temperature      250.0(10)
_exptl_crystal_density_diffrn    1.929
_refine_ls_R_factor_obs          0.0387
_refine_ls_wR_factor_obs         0.0985
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300021
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300022
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_chemical_name_common            'gamma-HNIW, gamma-CL20'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.8410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1156(7)
_cell_length_b                   8.1713(4)
_cell_length_c                   14.8059(8)
_cell_measurement_temperature    200.0(10)
_cell_volume                     1501.75(14)
_diffrn_ambient_temperature      200.0(10)
_exptl_crystal_density_diffrn    1.938
_refine_ls_R_factor_obs          0.0369
_refine_ls_wR_factor_obs         0.0932
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300022
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300023
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_chemical_name_common            'gamma-HNIW, gamma-CL20'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0698(4)
_cell_length_b                   8.1737(3)
_cell_length_c                   14.7718(5)
_cell_measurement_temperature    150.0(10)
_cell_volume                     1494.78(9)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    1.947
_refine_ls_R_factor_obs          0.0351
_refine_ls_wR_factor_obs         0.0894
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300023
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300024
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_chemical_name_common            'gamma-HNIW, gamma-CL20'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0342(3)
_cell_length_b                   8.1773(2)
_cell_length_c                   14.7465(2)
_cell_measurement_temperature    100.0(10)
_cell_volume                     1489.95(5)
_diffrn_ambient_temperature      100.0(10)
_exptl_crystal_density_diffrn    1.954
_refine_ls_R_factor_obs          0.0340
_refine_ls_wR_factor_obs         0.0880
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300024