LMucko/crystallography-open-database huggingface dataset:
A Synergistic Combinatorial and Chiroptical Study of Peptide Catalysts for Asymmetric Baeyer-Villiger Oxidation
Michael W. Giuliano; Chung-Yon Lin; David K. Romney; Scott J. Miller; Eric V. Anslyn; Advanced Synthesis & Catalysis 357 (2015) 2301–2309; doi:10.1002/adsc.201500230

data_1548716
_publ_section_title
;
 A Synergistic Combinatorial and Chiroptical Study of Peptide Catalysts
 for Asymmetric Baeyer-Villiger Oxidation
;
_journal_name_full               'Advanced Synthesis & Catalysis'
_journal_page_first              2301
_journal_page_last               2309
_journal_paper_doi               10.1002/adsc.201500230
_journal_volume                  357
_journal_year                    2015
_chemical_formula_sum            'C18 H18 O'
_chemical_formula_weight         250.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 100.988(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   18.2502(13)
_cell_length_b                   5.87030(10)
_cell_length_c                   25.807(3)
_cell_volume                     2714.1(4)
_diffrn_ambient_temperature      93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_exptl_absorpt_coefficient_mu    0.570
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1072
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2184
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1721
_cod_data_source_file            Adv-Synth-Catal-2015-357-2301-2309.cif
_cod_data_source_block           007-14042
_cod_depositor_comments          'Some atomic coordinates corrected'
_cod_original_cell_volume        2714.1(3)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1548716
Synthesis and Structural Characterization of Substituted 2-Phenacylbenzoxazoles
Agnieszka Skotnicka; Erkki Kolehmainen; Przemyslaw Czelen; Arto Valkonen; Ryszard Gawinecki; International Journal of Molecular Sciences 14 (2013) 4444–4460; doi:10.3390/ijms14034444

data_1548719
_publ_section_title
;
 Synthesis and Structural Characterization of Substituted
 2-Phenacylbenzoxazoles
;
_journal_name_full               'International Journal of Molecular Sciences'
_journal_page_first              4444
_journal_page_last               4460
_journal_paper_doi               10.3390/ijms14034444
_journal_volume                  14
_journal_year                    2013
_chemical_formula_sum            'C24 H19 N O3'
_chemical_formula_weight         369.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.159(4)
_cell_angle_beta                 77.492(4)
_cell_angle_gamma                82.891(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0668(4)
_cell_length_b                   10.6056(5)
_cell_length_c                   10.7678(5)
_cell_volume                     955.06(8)
_diffrn_ambient_temperature      123
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.682
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             388
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3597
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1020
_cod_data_source_file            IJMS-14-04444-1.cif
_cod_data_source_block           1
_cod_database_code               1548719
Synthesis and Structural Characterization of Substituted 2-Phenacylbenzoxazoles
Agnieszka Skotnicka; Erkki Kolehmainen; Przemyslaw Czelen; Arto Valkonen; Ryszard Gawinecki; International Journal of Molecular Sciences 14 (2013) 4444–4460; doi:10.3390/ijms14034444

data_1548720
_publ_section_title
;
 Synthesis and Structural Characterization of Substituted
 2-Phenacylbenzoxazoles
;
_journal_name_full               'International Journal of Molecular Sciences'
_journal_page_first              4444
_journal_page_last               4460
_journal_paper_doi               10.3390/ijms14034444
_journal_volume                  14
_journal_year                    2013
_chemical_formula_sum            'C24 H19 N O3'
_chemical_formula_weight         369.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.347(3)
_cell_angle_beta                 104.143(3)
_cell_angle_gamma                93.746(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2713(3)
_cell_length_b                   11.0619(4)
_cell_length_c                   11.1918(4)
_cell_volume                     931.17(6)
_diffrn_ambient_temperature      123
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.699
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             388
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3677
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1027
_cod_data_source_file            IJMS-14-04444-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        931.18(6)
_cod_database_code               1548720
James, Alwin; Esfahani, M Mahdi Davari; Woerner, William R; Sinclair, Alexandra; Ehm, Lars; Oganov, Artem R; Parise, John B.; To be published in Crystals  () –; doi:

data_3000168
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'Ga4.967 N1.033 O13.967 Ti4.033'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 98.446000(0)
_cell_angle_gamma                90.000000(0)
_cell_length_a                   17.822600(0)
_cell_length_b                   2.997020(0)
_cell_length_c                   9.420500(0)
_cell_volume                     497.736
_cod_database_code               3000168
_cod_hold_until_date             2018-06-19
Rossella, Arletti et al.; To be published in Crystal  () –; doi:

data_3000169
_journal_name_full               'To be published in Crystal'
_chemical_formula_sum            'C13 H27.4 Al8.35 K8.46 O82.7 Si27.53'
_chemical_name_common            K-LTL+1fluorenone@2GPa
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   18.2489(11)
_cell_length_b                   18.2489(11)
_cell_length_c                   7.40700(48)
_cell_volume                     2136.2(2)
_cod_database_code               3000169
_cod_hold_until_date             2018-06-24
Functionalized ferrocenes: The role of the para substituent on the phenoxy pendant group
Jose L. Vera; Jorge Rullan; Natasha Santos; Jesus Jimenez; Joshua Rivera; Alberto Santana; Jon Briggs; Arnold L. Rheingold; Jaime Matta; Enrique Melendez; Journal of Organometallic Chemistry 749 (2014) 204–214; doi:10.1016/j.jorganchem.2013.10.002

data_4033400
_publ_section_title
;
 Functionalized ferrocenes: The role of the para substituent on the
 phenoxy pendant group
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              204
_journal_page_last               214
_journal_paper_doi               10.1016/j.jorganchem.2013.10.002
_journal_volume                  749
_journal_year                    2014
_chemical_formula_sum            'C17 H13 Br Fe O2'
_chemical_formula_weight         385.03
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.491(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.5400(4)
_cell_length_b                   22.6220(14)
_cell_length_c                   17.4291(10)
_cell_volume                     2902.5(3)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.792
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_F_000             1536
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5964
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0704
_cod_data_source_file            J-Organomet-Chem-2014-749-204-214-1.cif
_cod_data_source_block           emel13
_cod_depositor_comments          'Br1 was forgotten... now replaced...'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4033400
Functionalized ferrocenes: The role of the para substituent on the phenoxy pendant group
Jose L. Vera; Jorge Rullan; Natasha Santos; Jesus Jimenez; Joshua Rivera; Alberto Santana; Jon Briggs; Arnold L. Rheingold; Jaime Matta; Enrique Melendez; Journal of Organometallic Chemistry 749 (2014) 204–214; doi:10.1016/j.jorganchem.2013.10.002

data_4033401
_publ_section_title
;
 Functionalized ferrocenes: The role of the para substituent on the
 phenoxy pendant group
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              204
_journal_page_last               214
_journal_paper_doi               10.1016/j.jorganchem.2013.10.002
_journal_volume                  749
_journal_year                    2014
_chemical_formula_sum            'C17 H13 Cl Fe O2'
_chemical_formula_weight         340.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.0290(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.4929(2)
_cell_length_b                   22.6129(5)
_cell_length_c                   17.3025(4)
_cell_volume                     2867.30(12)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.238
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             1392
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5530
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0610
_cod_data_source_file            J-Organomet-Chem-2014-749-204-214-2.cif
_cod_data_source_block           emel14
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4033401
CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application
Xia, Zhiguo; Fang, Huajing; Zhang, Xiuwen; Molokeev, Maxim S.; Gautier, Romain; Yan, Qingfeng; Wei, Su-Huai; Poeppelmeier, Kenneth R.; Chemistry of Materials 30 (2018) 1121–; doi:10.1021/acs.chemmater.7b05104

data_4002884
_publ_section_title
;
 CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly
 Direct Band Gap for Photovoltaic Application
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1121
_journal_paper_doi               10.1021/acs.chemmater.7b05104
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety
;
Cu5 Se3, Cs
;
_chemical_formula_sum            'Cs Cu5 Se3'
_chemical_formula_weight         687.54
_chemical_name_mineral
;
;
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.99085(30)
_cell_length_b                   4.09781(11)
_cell_length_c                   9.00711(27)
_cell_measurement_temperature    300
_cell_volume                     368.757(19)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    69.884
_exptl_crystal_density_diffrn    6.19188
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        1.783
_pd_proc_ls_prof_wR_expected     1.621
_pd_proc_ls_prof_wR_factor       2.389
_pd_proc_number_of_points        5250
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   1.474
_refine_ls_R_I_factor            0.57
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            cm7b05104_si_003.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4002884--4002885.cif.'
_cod_original_cell_volume        368.756(19)
_cod_original_sg_symbol_Hall
;
-P 2a 2a
;
_cod_original_sg_symbol_H-M      Pmma
_cod_original_formula_sum
;
Cs Cu5 Se3
;
_cod_database_code               4002884
CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly Direct Band Gap for Photovoltaic Application
Xia, Zhiguo; Fang, Huajing; Zhang, Xiuwen; Molokeev, Maxim S.; Gautier, Romain; Yan, Qingfeng; Wei, Su-Huai; Poeppelmeier, Kenneth R.; Chemistry of Materials 30 (2018) 1121–; doi:10.1021/acs.chemmater.7b05104

data_4002885
_publ_section_title
;
 CsCu5Se3: A Copper-Rich Ternary Chalcogenide Semiconductor with Nearly
 Direct Band Gap for Photovoltaic Application
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1121
_journal_paper_doi               10.1021/acs.chemmater.7b05104
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety
;
Cu5 S3, Cs
;
_chemical_formula_sum            'Cs Cu5 S3'
_chemical_formula_weight         546.84
_chemical_name_mineral
;
;
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.63647(33)
_cell_length_b                   3.95467(15)
_cell_length_c                   8.94895(24)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2.5
_cell_volume                     341.04(2)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    65.408
_exptl_crystal_density_diffrn    5.325195
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110
_pd_meas_2theta_range_min        5
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 4 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        2.680
_pd_proc_ls_prof_wR_expected     1.505
_pd_proc_ls_prof_wR_factor       3.977
_pd_proc_number_of_points        5250
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.642
_refine_ls_R_I_factor            2.36
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            cm7b05104_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4002884--4002885.cif.'
_cod_original_cell_volume        341.036(20)
_cod_original_sg_symbol_Hall
;
-P 2a 2a
;
_cod_original_sg_symbol_H-M      Pmma
_cod_original_formula_sum
;
Cs Cu5 S3
;
_cod_database_code               4002885
Non-Centrosymmetric RbNaMgP2O7 with Unprecedented Thermo-Induced Enhancement of Second Harmonic Generation.
Zhao, Sangen; Yang, Xiaoyan; Yang, Yi; Kuang, Xiaojun; Lu, Fengqi; Shan, Pai; Sun, Zhihua; Lin, Zheshuai; Hong, Maochun; Luo, Junhua; Journal of the American Chemical Society  (2018) –; doi:10.1021/jacs.7b12518

data_4127084
_publ_section_title
;
 Non-Centrosymmetric RbNaMgP2O7 with Unprecedented Thermo-Induced
 Enhancement of Second Harmonic Generation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b12518
_journal_year                    2018
_chemical_formula_sum            'Mg Na O7 P2 Rb'
_chemical_formula_weight         306.7059
_chemical_name_mineral           RbNaMgP2O7
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2c'
_symmetry_space_group_name_H-M   'C c m 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.86732(11)
_cell_length_b                   5.21106(5)
_cell_length_c                   9.70206(10)
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    723
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.5
_cell_volume                     751.662(12)
_diffrn_ambient_temperature      723
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measurement_device_type
'Panalytical X Pert PRO diffractometer with Cu-Ka radiation, equipped with an Anton Parr HTK 1200N high temperature attachment'
_diffrn_radiation_wavelength     1.5406
_diffrn_reflns_av_R_equivalents  0.1
_diffrn_reflns_number            10000
_exptl_crystal_description       white
_cod_data_source_file            ja7b12518_si_002.cif
_cod_data_source_block           RbNaMgP2
_cod_original_cell_volume        751.663(12)
_cod_original_sg_symbol_H-M      Ccm21
_cod_original_formula_sum        MgNaO7P2Rb
_cod_database_code               4127084
Compression of glycolide-h~4~ to 6GPa
Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.; Acta Crystallographica Section B 73 (2017) 1151–1157; doi:10.1107/S2052520617015657

data_2108205
_publ_section_title
;
 Compression of glycolide-h~4~ to 6GPa
;
_journal_coeditor_code           XK5043SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1151
_journal_page_last               1157
_journal_paper_doi               10.1107/S2052520617015657
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          C4H4O4
_chemical_formula_moiety         C4H4O4
_chemical_formula_structural     C4H4O4
_chemical_formula_sum            'C4 H4 O4'
_chemical_formula_weight         116.07
_chemical_name_systematic
;
Glycolide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1174(4)
_cell_length_b                   7.3666(4)
_cell_length_c                   11.7174(10)
_cell_measurement_pressure_gPa   0.409(10)
_cell_measurement_temperature    298
_cell_volume                     441.72(6)
_computing_cell_refinement       'TOPAS Academic'
_computing_data_collection       'ISIS data collection'
_computing_data_reduction        Mantid
_computing_structure_refinement  'TOPAS Academic'
_computing_structure_solution    CSD
_diffrn_ambient_temperature      298
_diffrn_detector                 'ZnS scintillator'
_diffrn_measurement_device_type  'ZnS scintillator'
_diffrn_source                   'Spallation source'
_diffrn_source_target            W
_diffrn_source_type              spallation
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240
_pd_block_diffractogram_id       12tnsprofile
_pd_instr_location
; ISIS neutron and muon Facility, 
Rutherford Appleton Laboratories Harwell,
Didcot,
UK
;
_pd_meas_scan_method             tof
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.739
_pd_proc_ls_prof_wR_factor       1.737
_refine_ls_goodness_of_fit_all   1.200
_cod_data_source_file            xk5043sup1.cif
_cod_data_source_block           12tns
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__refine_ls_goodness_of_fit_all' replaced with
'_refine_ls_goodness_of_fit_all'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 
;
_cod_original_cell_volume        441.71(6)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2108205
_pd_proc_ls_prof_r_expected      1.447