LMucko/crystallography-open-database huggingface dataset:
Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials
E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk; Acta Crystallographica Section B 62 (2006) 173–189; doi:10.1107/S0108768106003314

data_2100453
_publ_section_title
;
 Structure of Ce~2~RhIn~8~: an example of complementary use of
 high-resolution neutron powder diffraction and reciprocal-space
 mapping to study complex materials
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              173
_journal_page_last               189
_journal_paper_doi               10.1107/S0108768106003314
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ce1.86 In8 Rh'
_chemical_formula_weight         1282.752
_chemical_name_systematic        ' ?'
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.66516(4)
_cell_length_b                   4.66516
_cell_length_c                   12.23763(21)
_cell_volume                     266.336(5)
_pd_block_id
2005-01-09T08:34|CE2RHIN8_RT_HRP23988_phase1|Moshopoulou||
_pd_phase_name                   Ce2RhIn8
_pd_proc_ls_pref_orient_corr
;   Spherical Harmonic ODF
 PHASE 4 spherical harmonic order= 12
 The sample symmetry is: cylindrical (fiber texture)
 Index =  2  0  0   Coeff=    0.3019
 Index =  4  0  0   Coeff=   -0.4322
 Index =  4  0  4   Coeff=    0.1082
 Index =  6  0  0   Coeff=    0.5795
 Index =  6  0  4   Coeff=    0.1574
 Index =  8  0  0   Coeff=   -0.0404
 Index =  8  0  4   Coeff=    0.3771
 Index =  8  0  8   Coeff=   -0.2692
 Index = 10  0  0   Coeff=   -1.4613
 Index = 10  0  4   Coeff=   -0.2890
 Index = 10  0  8   Coeff=   -0.1564
 Index = 12  0  0   Coeff=    1.2912
 Index = 12  0  4   Coeff=    0.8579
 Index = 12  0  8   Coeff=    0.1515
 Index = 12  0 12   Coeff=   -0.4740
;
_cod_data_source_file            ws5027.cif
_cod_data_source_block           CE2RHIN8_RT_HRP23988_phase_1
_cod_original_cell_volume        266.336(4)
_cod_original_formula_sum        'Ce1.86 In8 Rh1.0'
_cod_database_code               2100453
Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials
E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk; Acta Crystallographica Section B 62 (2006) 173–189; doi:10.1107/S0108768106003314

data_2100454
_publ_section_title
;
 Structure of Ce~2~RhIn~8~: an example of complementary use of
 high-resolution neutron powder diffraction and reciprocal-space
 mapping to study complex materials
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              173
_journal_page_last               189
_journal_paper_doi               10.1107/S0108768106003314
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            Rh
_chemical_formula_weight         102.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.590966(29)
_cell_length_b                   3.590966
_cell_length_c                   3.590966
_cell_volume                     46.3056(4)
_pd_block_id
2005-01-09T08:34|CE2RHIN8_RT_HRP23988_phase2|Moshopoulou||
_pd_phase_name                   rh
_cod_data_source_file            ws5027.cif
_cod_data_source_block           CE2RHIN8_RT_HRP23988_phase_2
_cod_database_code               2100454
Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials
E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk; Acta Crystallographica Section B 62 (2006) 173–189; doi:10.1107/S0108768106003314

data_2100455
_publ_section_title
;
 Structure of Ce~2~RhIn~8~: an example of complementary use of
 high-resolution neutron powder diffraction and reciprocal-space
 mapping to study complex materials
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              173
_journal_page_last               189
_journal_paper_doi               10.1107/S0108768106003314
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'Ce In3'
_chemical_formula_weight         484.58
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.69074(29)
_cell_length_b                   4.69074
_cell_length_c                   4.69074
_cell_volume                     103.211(6)
_pd_block_id
2005-01-09T08:34|CE2RHIN8_RT_HRP23988_phase3|Moshopoulou||
_pd_phase_name                   CeIn3
_cod_data_source_file            ws5027.cif
_cod_data_source_block           CE2RHIN8_RT_HRP23988_phase_3
_cod_original_cell_volume        103.2108(8)
_cod_database_code               2100455
Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials
E. G. Moshopoulou; R. M. Ibberson; J. L. Sarrao; J. D. Thompson; Z. Fisk; Acta Crystallographica Section B 62 (2006) 173–189; doi:10.1107/S0108768106003314

data_2100456
_publ_section_title
;
 Structure of Ce~2~RhIn~8~: an example of complementary use of
 high-resolution neutron powder diffraction and reciprocal-space
 mapping to study complex materials
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              173
_journal_page_last               189
_journal_paper_doi               10.1107/S0108768106003314
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            In
_chemical_formula_weight         114.82
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.25094(17)
_cell_length_b                   3.25094
_cell_length_c                   4.9474(5)
_cell_volume                     52.287(6)
_pd_block_id
2005-01-09T08:34|CE2RHIN8_RT_HRP23988_phase4|Moshopoulou||
_pd_phase_name                   In
_cod_data_source_file            ws5027.cif
_cod_data_source_block           CE2RHIN8_RT_HRP23988_phase_4
_cod_original_cell_volume        52.2870(3)
_cod_database_code               2100456
<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions
Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke; Acta Crystallographica Section B 62 (2006) 474–479; doi:10.1107/S0108768106004629

data_2100488
_publ_section_title
;
 <i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i>
 = halogen, <i>L</i> = neutral ligand); the crystal structure of
 <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the
 pressure dependence of its unit-cell dimensions
;
_journal_coeditor_code           RY5001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               479
_journal_paper_doi               10.1107/S0108768106004629
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C4 H12 Cl2 Pt S2'
_chemical_formula_weight         390.25
_chemical_name_systematic
;
trans-bis(dimethyl sulphide)platinum dichloride.
;
_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'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.716(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.2175(8)
_cell_length_b                   6.0353(6)
_cell_length_c                   8.4860(7)
_cell_measurement_temperature    295(2)
_cell_volume                     503.73(8)
_computing_data_collection       ' MAR CCD'
_computing_data_reduction        Fit2D
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'MAR Desktop Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   3.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_reflns_number_total             219
_cod_data_source_file            ry5001.cif
_cod_data_source_block           tptcl2dms2_0.000GPa_publ
_cod_original_cell_volume        503.73(5)
_cod_original_sg_symbol_H-M      'P 2~1~/n'
_cod_original_formula_sum        'C4 H12 Cl2 Pt1 S2'
_cod_database_code               2100488
<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions
Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke; Acta Crystallographica Section B 62 (2006) 474–479; doi:10.1107/S0108768106004629

data_2100489
_publ_section_title
;
 <i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i>
 = halogen, <i>L</i> = neutral ligand); the crystal structure of
 <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the
 pressure dependence of its unit-cell dimensions
;
_journal_coeditor_code           RY5001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               479
_journal_paper_doi               10.1107/S0108768106004629
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C4 H12 Cl2 Pt S2'
_chemical_formula_weight         390.25
_chemical_name_systematic
;
trans-bis(dimethyl sulphide)platinum dichloride.
;
_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'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 105.829(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.4070(6)
_cell_length_b                   6.0038(5)
_cell_length_c                   10.1607(9)
_cell_measurement_temperature    295(2)
_cell_volume                     493.40(7)
_computing_data_collection       ' MAR CCD'
_computing_data_reduction        Fit2D
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'MAR Desktop Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   3.16
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.05
_reflns_number_total             212
_cod_data_source_file            ry5001.cif
_cod_data_source_block           tptcl2dms2_0.137GPa_publ
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H12 Cl2 Pt1 S2'
_cod_database_code               2100489
<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions
Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke; Acta Crystallographica Section B 62 (2006) 474–479; doi:10.1107/S0108768106004629

data_2100490
_publ_section_title
;
 <i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i>
 = halogen, <i>L</i> = neutral ligand); the crystal structure of
 <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the
 pressure dependence of its unit-cell dimensions
;
_journal_coeditor_code           RY5001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               479
_journal_paper_doi               10.1107/S0108768106004629
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C4 H12 Cl2 Pt S2'
_chemical_formula_weight         390.25
_chemical_name_systematic
;
trans-bis(dimethyl sulphide)platinum dichloride.
;
_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'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.021(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.3155(9)
_cell_length_b                   5.9607(8)
_cell_length_c                   10.1123(13)
_cell_measurement_temperature    295(2)
_cell_volume                     481.76(11)
_computing_data_collection       ' MAR CCD'
_computing_data_reduction        Fit2D
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'MAR Desktop Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   4.63
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.03
_reflns_number_total             207
_cod_data_source_file            ry5001.cif
_cod_data_source_block           tptcl2dms2_0.411GPa_publ
_cod_original_cell_volume        481.76(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H12 Cl2 Pt1 S2'
_cod_database_code               2100490
<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions
Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke; Acta Crystallographica Section B 62 (2006) 474–479; doi:10.1107/S0108768106004629

data_2100491
_publ_section_title
;
 <i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i>
 = halogen, <i>L</i> = neutral ligand); the crystal structure of
 <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the
 pressure dependence of its unit-cell dimensions
;
_journal_coeditor_code           RY5001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               479
_journal_paper_doi               10.1107/S0108768106004629
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C4 H12 Cl2 Pt S2'
_chemical_formula_weight         390.25
_chemical_name_systematic
;
trans-bis(dimethyl sulphide)platinum dichloride.
;
_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'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.349(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.1889(8)
_cell_length_b                   5.9050(6)
_cell_length_c                   10.0100(11)
_cell_measurement_temperature    295(2)
_cell_volume                     464.47(9)
_computing_data_collection       ' MAR CCD'
_computing_data_reduction        Fit2D
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'MAR Desktop Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.9249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   3.77
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.24
_refine_ls_shift/su_mean         0.09
_reflns_number_total             196
_cod_data_source_file            ry5001.cif
_cod_data_source_block           tptcl2dms2_0.849GPa_publ
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H12 Cl2 Pt1 S2'
_cod_database_code               2100491
<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions
Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke; Acta Crystallographica Section B 62 (2006) 474–479; doi:10.1107/S0108768106004629

data_2100492
_publ_section_title
;
 <i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i>
 = halogen, <i>L</i> = neutral ligand); the crystal structure of
 <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the
 pressure dependence of its unit-cell dimensions
;
_journal_coeditor_code           RY5001
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               479
_journal_paper_doi               10.1107/S0108768106004629
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C4 H12 Cl2 Pt S2'
_chemical_formula_weight         390.25
_chemical_name_systematic
;
trans-bis(dimethyl sulphide)platinum dichloride.
;
_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'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.933(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.9633(13)
_cell_length_b                   5.7915(8)
_cell_length_c                   9.8203(12)
_cell_measurement_temperature    295(2)
_cell_volume                     433.27(11)
_computing_data_collection       ' MAR CCD'
_computing_data_reduction        Fit2D
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'MAR Desktop Beamline'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   4.74
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_reflns_number_total             185
_cod_data_source_file            ry5001.cif
_cod_data_source_block           tptcl2dms2_2.219GPa_publ
_cod_original_cell_volume        433.28(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H12 Cl2 Pt1 S2'
_cod_database_code               2100492