LMucko/crystallography-open-database huggingface dataset:
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104436
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.442830(10)
_cell_length_b                   10.442830(10)
_cell_length_c                   6.343952(7)
_cell_modulation_dimension       1
_cell_volume                     599.1381(10)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      45
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.931
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.938
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47539
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '5 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1678
_pd_proc_ls_prof_wR_expected     0.1508
_pd_proc_ls_prof_wR_factor       0.2418
_refine_ls_number_constraints    0
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          9.7045
_refine_ls_shift/su_mean         0.4800
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t045
_cod_original_cell_volume        599.1381
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104436
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104437
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.442880(10)
_cell_length_b                   10.442880(10)
_cell_length_c                   6.343851(7)
_cell_modulation_dimension       1
_cell_volume                     599.1343(10)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      50
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.931
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.938
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47539
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1610
_pd_proc_ls_prof_wR_expected     0.1597
_pd_proc_ls_prof_wR_factor       0.2395
_refine_ls_number_constraints    0
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.1045
_refine_ls_shift/su_mean         0.0067
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t050
_cod_original_cell_volume        599.1343
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104437
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104438
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.443630(10)
_cell_length_b                   10.443630(10)
_cell_length_c                   6.343540(7)
_cell_modulation_dimension       1
_cell_volume                     599.1910(10)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      70
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    13.173
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.939
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47540
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '5 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1660
_pd_proc_ls_prof_wR_expected     0.1316
_pd_proc_ls_prof_wR_factor       0.2308
_refine_ls_number_constraints    0
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.1440
_refine_ls_shift/su_mean         0.0113
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t070
_cod_original_cell_volume        599.1910
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104438
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104439
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.444650(10)
_cell_length_b                   10.444650(10)
_cell_length_c                   6.342964(7)
_cell_modulation_dimension       1
_cell_volume                     599.2536
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      90
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.928
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.940
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47541
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '5 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1610
_pd_proc_ls_prof_wR_expected     0.1396
_pd_proc_ls_prof_wR_factor       0.2286
_refine_ls_number_constraints    0
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          1.4336
_refine_ls_shift/su_mean         0.1138
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t090
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104439
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104440
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.445240(10)
_cell_length_b                   10.445240(10)
_cell_length_c                   6.342824(9)
_cell_modulation_dimension       1
_cell_volume                     599.3081
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.927
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        47.938
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        23770
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        40.998
_pd_proc_2theta_range_min        2.002
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1541
_pd_proc_ls_prof_wR_expected     0.0778
_pd_proc_ls_prof_wR_factor       0.1886
_refine_ls_number_constraints    0
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          29.2417
_refine_ls_shift/su_mean         3.1659
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t100
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104440
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104441
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.447950(10)
_cell_length_b                   10.447950(10)
_cell_length_c                   6.342217(8)
_cell_modulation_dimension       1
_cell_volume                     599.5617
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    2.154
_exptl_crystal_density_diffrn    5.1234
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.938
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47539
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '5 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1733
_pd_proc_ls_prof_wR_expected     0.1536
_pd_proc_ls_prof_wR_factor       0.2465
_refine_ls_number_constraints    0
_refine_ls_number_parameters     58
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          30.1783
_refine_ls_shift/su_mean         3.6982
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t150
_cod_original_formula_sum        Ca1Mn7O12
_cod_database_code               2104441
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104442
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.449860(10)
_cell_length_b                   10.449860(10)
_cell_length_c                   6.341964(7)
_cell_modulation_dimension       1
_cell_volume                     599.7570
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      180
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.917
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.938
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47539
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1750
_pd_proc_ls_prof_wR_expected     0.1579
_pd_proc_ls_prof_wR_factor       0.2486
_refine_ls_number_constraints    0
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.2692
_refine_ls_shift/su_mean         0.0134
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t180
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104442
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104443
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.451980(10)
_cell_length_b                   10.451980(10)
_cell_length_c                   6.341717(8)
_cell_modulation_dimension       1
_cell_volume                     599.9770(11)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      210
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.912
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.938
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47539
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1777
_pd_proc_ls_prof_wR_expected     0.1626
_pd_proc_ls_prof_wR_factor       0.2542
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.1857
_refine_ls_shift/su_mean         0.0318
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t210
_cod_original_cell_volume        599.9770
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104443