LMucko/crystallography-open-database huggingface dataset:
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105205
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   5.4888(2)
_cell_length_b                   11.0346(4)
_cell_length_c                   15.5598(5)
_cell_measurement_temperature    773
_cell_volume                     942.41(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      773
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.7652
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8378
_pd_proc_2theta_range_min        4.5378
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.9835
_pd_proc_ls_prof_wR_expected     1.5768
_pd_proc_ls_prof_wR_factor       3.8593
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   5.9903
_refine_ls_number_parameters     66
_refine_ls_number_reflns         579
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_773
_cod_original_cell_volume        942.40(6)
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               2105205
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105206
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   7.8033(6)
_cell_length_b                   7.8033(6)
_cell_length_c                   7.8033(6)
_cell_measurement_temperature    833
_cell_volume                     475.15(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      833
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.739
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8203
_pd_proc_2theta_range_min        4.5203
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        5.9845
_pd_proc_ls_prof_wR_expected     4.9139
_pd_proc_ls_prof_wR_factor       7.8082
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.3356
_refine_ls_number_parameters     26
_refine_ls_number_reflns         24
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_833
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        475.16(7)
_cod_original_sg_symbol_H-M      'F D -3 M'
_cod_database_code               2105206
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105207
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   7.8179(5)
_cell_length_b                   7.8179(5)
_cell_length_c                   7.8179(5)
_cell_measurement_temperature    923
_cell_volume                     477.83(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      923
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.723
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8395
_pd_proc_2theta_range_min        4.5395
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.6247
_pd_proc_ls_prof_wR_expected     4.8976
_pd_proc_ls_prof_wR_factor       6.1532
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.3356
_refine_ls_number_parameters     32
_refine_ls_number_reflns         24
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_923
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'F D -3 M'
_cod_database_code               2105207
The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Blatov, Vladislav A.; Acta Crystallographica Section B 68 (2012) 356–363; doi:10.1107/S0108768112027462

data_2105208
_publ_section_title
;
 The natural tiling approach to cation conductivity in KAlO~2~ polymorphs
;
_journal_coeditor_code           KD5061
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768112027462
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Al K O2'
_chemical_formula_weight         98.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   7.8329(3)
_cell_length_b                   7.8329(3)
_cell_length_c                   7.8329(3)
_cell_measurement_temperature    1023
_cell_volume                     480.58(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      1023
_diffrn_measurement_device_type  'HPRT neutron'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.88570
_exptl_crystal_density_diffrn    2.715
_pd_instr_location               ' 'PSI, Switzerland''
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.60000
_pd_meas_number_of_points        1604
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8456
_pd_proc_2theta_range_min        4.5456
_pd_proc_ls_background_function  'linear interpolation'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.5636
_pd_proc_ls_prof_wR_expected     1.6114
_pd_proc_ls_prof_wR_factor       3.5410
_pd_proc_wavelength              1.885700
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.3356
_refine_ls_number_parameters     32
_refine_ls_number_reflns         24
_refine_ls_number_restraints     0
_cod_data_source_file            kd5061.cif
_cod_data_source_block           KAlO2_1023
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        480.58(4)
_cod_original_sg_symbol_H-M      'F D -3 M'
_cod_database_code               2105208
Structure determination of <small>L</small>-arabinitol by powder X-ray diffraction
Derollez, Patrick; Guinet, Yannick; Affouard, Frédéric; Danède, Florence; Carpentier, Laurent; Hédoux, Alain; Acta Crystallographica Section B 68 (2012) 407–411; doi:10.1107/S0108768112019994

data_2105209
_publ_section_title
;
 Structure determination of <small>L</small>-arabinitol by powder X-ray
 diffraction
;
_journal_coeditor_code           PS5016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              407
_journal_page_last               411
_journal_paper_doi               10.1107/S0108768112019994
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C5 H12 O5'
_chemical_formula_sum            'C5 H12 O5'
_chemical_formula_weight         152.15
_chemical_name_common            L-arabinitol
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                96.0388(10)
_cell_angle_beta                 106.8061(8)
_cell_angle_gamma                96.0940(10)
_cell_formula_units_Z            2
_cell_length_a                   7.67982(19)
_cell_length_b                   9.7170(3)
_cell_length_c                   4.82857(13)
_cell_measurement_temperature    293
_cell_volume                     339.478(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_exptl_absorpt_coefficient_mu    1.165
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        95.82000
_pd_meas_2theta_range_min        0.15500
_pd_meas_number_of_points        6379
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        95.8101
_pd_proc_2theta_range_min        0.1451
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.9253
_pd_proc_ls_prof_wR_expected     1.2050
_pd_proc_ls_prof_wR_factor       3.9500
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     97
_refine_ls_number_reflns         714
_refine_ls_number_restraints     40
_cod_data_source_file            ps5016.cif
_cod_data_source_block           L-arabinitol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        339.476(15)
_cod_database_code               2105209
Effect of lanthanum substitution at A site on structure and enhanced properties of new Aurivillius oxide K(0.25)Na(0.25)La(0.5)Bi(2)Nb(2)O(9).
Long, Changbai; Fan, Huiqing; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11046–11054; doi:10.1039/c2dt31085f

data_7020023
_publ_section_title
;
 Effect of lanthanum substitution at A site on structure and enhanced
 properties of new Aurivillius oxide K(0.25)Na(0.25)La(0.5)Bi(2)Nb(2)O(9).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11046
_journal_page_last               11054
_journal_paper_doi               10.1039/c2dt31085f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Bi2.5 K0.25 Na0.25 Nb2 O9'
_chemical_formula_weight         867.77
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.48867(6)
_cell_length_b                   5.47895(6)
_cell_length_c                   25.10591(25)
_cell_measurement_temperature    298
_cell_volume                     754.989(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'XPert PRO MPD'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        129.994
_pd_meas_2theta_range_min        10.008
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        129.99155
_pd_proc_2theta_range_min        10.00554
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         743
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_ref         0.0708
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_cod_data_source_file            c2dt31085f.txt
_cod_data_source_block           K0.25Na0.25Bi2.5Nb2O9
_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 (261
time).

'_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 (1164 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        754.988(14)
_cod_original_formula_sum        'Bi2.50 K0.25 Na0.25 Nb2 O9'
_cod_database_code               7020023
Effect of lanthanum substitution at A site on structure and enhanced properties of new Aurivillius oxide K(0.25)Na(0.25)La(0.5)Bi(2)Nb(2)O(9).
Long, Changbai; Fan, Huiqing; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11046–11054; doi:10.1039/c2dt31085f

data_7020024
_publ_section_title
;
 Effect of lanthanum substitution at A site on structure and enhanced
 properties of new Aurivillius oxide K(0.25)Na(0.25)La(0.5)Bi(2)Nb(2)O(9).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11046
_journal_page_last               11054
_journal_paper_doi               10.1039/c2dt31085f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Bi2 K0.25 La0.5 Na0.25 Nb2 O9'
_chemical_formula_weight         832.74
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.50468(10)
_cell_length_b                   5.49217(10)
_cell_length_c                   25.05108(35)
_cell_measurement_temperature    298
_cell_volume                     757.36(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'XPert PRO MPD'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        129.994
_pd_meas_2theta_range_min        10.008
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        129.99155
_pd_proc_2theta_range_min        10.00554
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         747
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_wR_factor_ref         0.0729
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_cod_data_source_file            c2dt31085f.txt
_cod_data_source_block           K0.25Na0.25La0.5Bi2Nb2O9
_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 (384
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 (1662 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        757.361(22)
_cod_original_formula_sum        'Bi2.00 K0.25 La0.50 Na0.25 Nb2 O9'
_cod_database_code               7020024
A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents
Štrukil, Vjekoslav; Igrc, Marina D.; Fábián, László; Eckert-Maksić, Mirjana; Childs, Scott L.; Reid, David G.; Duer, Melinda J.; Halasz, Ivan; Mottillo, Cristina; Friščić, Tomislav; Green Chemistry 14 (2012) 2462–; doi:10.1039/c2gc35799b

data_7208604
_publ_section_title
;
 A model for a solvent-free synthetic organic research laboratory:
 click-mechanosynthesis and structural characterization of thioureas
 without bulk solvents
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              2462
_journal_paper_doi               10.1039/c2gc35799b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C15 H16 N2 S1'
_chemical_formula_sum            'C15 H16 N2 S'
_chemical_formula_weight         256.37
_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
_cell_angle_beta                 115.2231(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.67213(25)
_cell_length_b                   9.79731(27)
_cell_length_c                   12.10093(31)
_cell_measurement_temperature    293
_cell_volume                     1359.12(6)
_computing_cell_refinement       Topas
_computing_data_collection       PAnalytical
_computing_data_reduction        none
_computing_structure_refinement  Topas
_computing_structure_solution    'simulated annealing in DASH and Topas'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a_1'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_density_diffrn    1.253
_pd_proc_ls_prof_R_factor        0.0293
_pd_proc_ls_prof_wR_factor       0.0406
_refine_ls_goodness_of_fit_all   0.571
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     141
_refine_ls_R_Fsqd_factor         0.0123
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c2gc35799b.txt
_cod_data_source_block           2m
_cod_original_cell_volume        1359.122(61)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C15 H16 N2 S1'
_cod_database_code               7208604