LMucko/crystallography-open-database huggingface dataset:
Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203810
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_chemical_name_systematic        ' ?'
_space_group_IT_number           164
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   4.10077
_cell_length_b                   4.10077
_cell_length_c                   7.09933
_cell_volume                     103.390
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        120.0003
_pd_proc_2theta_range_min        0.0003
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.1907
_pd_proc_ls_prof_wR_expected     4.1966
_pd_proc_ls_prof_wR_factor       6.9783
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     19
_refine_ls_number_reflns         81
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.3285
_cod_data_source_file            b506031a.txt
_cod_data_source_block           SrZn2P2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        103.39025
_cod_original_sg_symbol_Hall     '-P 3 2'
_cod_original_sg_symbol_H-M      'P -3 M 1'
_cod_database_code               7203810
_pd_proc_ls_prof_cr_factor       14.6317
_pd_proc_ls_prof_cwr_factor      13.6506
_pd_proc_ls_prof_cwr_expected    8.2093
_pd_proc_ls_prof_chi2            2.7650
_pd_proc_ls_prof_echi2           2.8617
Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203811
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_chemical_name_systematic        ' ?'
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   9.71816
_cell_length_b                   9.71816
_cell_length_c                   7.28267
_cell_volume                     595.648
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        120.0003
_pd_proc_2theta_range_min        0.0003
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.1907
_pd_proc_ls_prof_wR_expected     4.1966
_pd_proc_ls_prof_wR_factor       6.9783
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     19
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.8973
_cod_data_source_file            b506031a.txt
_cod_data_source_block           Sr5F(PO4)3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        595.64795
_cod_original_sg_symbol_H-M      'P 63/M'
_cod_database_code               7203811
_pd_proc_ls_prof_cr_factor       14.6317
_pd_proc_ls_prof_cwr_factor      13.6506
_pd_proc_ls_prof_cwr_expected    8.2093
_pd_proc_ls_prof_chi2            2.7650
_pd_proc_ls_prof_echi2           2.8617
Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203812
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ba F P Zn'
_chemical_formula_weight         252.682
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.15634(3)
_cell_length_b                   4.15634(3)
_cell_length_c                   9.45743(9)
_cell_volume                     163.379(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'X-ray CuK\a'
_diffrn_source                   ' X-ray tube'
_exptl_crystal_density_diffrn    5.136
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        109.97500
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        6666
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        109.9750
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.9076
_pd_proc_ls_prof_wR_expected     1.3665
_pd_proc_ls_prof_wR_factor       2.6612
_pd_proc_wavelength              1.540590
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     17
_refine_ls_number_reflns         175
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.0518
_cod_data_source_file            b506031a.txt
_cod_data_source_block           phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/N M M'
_cod_original_formula_sum        BaFZnP
_cod_database_code               7203812
_pd_proc_ls_prof_cr_factor       9.9803
_pd_proc_ls_prof_cwr_factor      7.7056
_pd_proc_ls_prof_cwr_expected    3.9568
_pd_proc_ls_prof_chi2            3.7926
_pd_proc_ls_prof_echi2           4.1901
Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203814
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   6.20144
_cell_length_b                   6.20144
_cell_length_c                   6.20144
_cell_volume                     238.494
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        109.97500
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        109.9750
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.5537
_pd_proc_ls_prof_wR_expected     1.5905
_pd_proc_ls_prof_wR_factor       3.7834
_pd_proc_wavelength              1.540530
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     18
_refine_ls_number_reflns         36
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            14.8398
_cod_data_source_file            b506031a.txt
_cod_data_source_block           BaF2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        238.49408
_cod_original_sg_symbol_H-M      'F M -3 M'
_cod_database_code               7203814
_pd_proc_ls_prof_cr_factor       10.6796
_pd_proc_ls_prof_cwr_factor      9.6581
_pd_proc_ls_prof_cwr_expected    4.0601
_pd_proc_ls_prof_chi2            5.6586
_pd_proc_ls_prof_echi2           5.9264
Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203815
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_chemical_name_systematic        ' ?'
_chemical_formula_sum            'Sb'
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_length_a                   4.33653
_cell_length_b                   4.33653
_cell_length_c                   11.10471
_cell_formula_units_Z            6
_cell_volume                     180.852
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        109.97500
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        109.9750
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.5537
_pd_proc_ls_prof_wR_expected     1.5905
_pd_proc_ls_prof_wR_factor       3.7834
_pd_proc_wavelength              1.540530
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     18
_refine_ls_number_reflns         82
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            19.0505
_cod_data_source_file            b506031a.txt
_cod_data_source_block           Sb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

2024-06-03
Adding missing formula and Z value
                 miguel
;
_cod_original_cell_volume        180.85149
_cod_original_sg_symbol_Hall     '-R 3 2'
_cod_original_sg_symbol_H-M      'R -3 M'
_cod_database_code               7203815
_pd_proc_ls_prof_cr_factor       10.6796
_pd_proc_ls_prof_cwr_factor      9.6581
_pd_proc_ls_prof_cwr_expected    4.0601
_pd_proc_ls_prof_chi2            5.6586
_pd_proc_ls_prof_echi2           5.9264
Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203817
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   6.19126
_cell_length_b                   6.19126
_cell_length_c                   6.19126
_cell_volume                     237.322
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        0
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        120.0236
_pd_proc_2theta_range_min        0.0236
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.5805
_pd_proc_ls_prof_wR_expected     0.9982
_pd_proc_ls_prof_wR_factor       2.1748
_pd_proc_wavelength              1.540590
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     17
_refine_ls_number_reflns         19
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            16.0453
_cod_data_source_file            b506031a.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        237.32129
_cod_original_sg_symbol_H-M      'F M -3 M'
_cod_database_code               7203817
_pd_proc_ls_prof_cr_factor       18.9899
_pd_proc_ls_prof_cwr_factor      11.2864
_pd_proc_ls_prof_cwr_expected    5.1804
_pd_proc_ls_prof_chi2            4.7466
_pd_proc_ls_prof_echi2           5.3735
Synthesis and crystal structure of novel CaRMnSnO6(R = La, Pr, Nd, Sm‒Dy) double perovskites
Abakumov, Artem M.; Rossell, Marta D.; Seryakov, Sergey A.; Rozova, Marina G.; Markina, Maria M.; Van Tendeloo, Gustaaf; Antipov, Evgeny V.; Journal of Materials Chemistry 15 (2005) 4899–; doi:10.1039/b510242a

data_7203836
_publ_section_title
;
 Synthesis and crystal structure of novel CaRMnSnO6(R = La, Pr, Nd,
 Sm--Dy) double perovskites
;
_journal_issue                   46
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4899
_journal_paper_doi               10.1039/b510242a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ca Dy Mn O6 Sn'
_chemical_formula_weight         472.2
_chemical_name_systematic        ' ?'
_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'
_audit_creation_method           'Jana2000 Version : 25/06/2004'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6928
_cell_length_b                   7.733
_cell_length_c                   5.4179
_cell_volume                     238.509
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    18065.5
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    6.5732
_exptl_crystal_F_000             418
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        99.987
_pd_meas_2theta_range_min        18.007
_pd_meas_number_of_points        4100
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.987
_pd_proc_2theta_range_min        18.007
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0095
_pd_proc_ls_prof_wR_expected     0.0137
_pd_proc_ls_prof_wR_factor       0.0120
_refine_ls_extinction_method     none
_refine_ls_number_parameters     33
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.2466
_refine_ls_shift/su_mean         0.0405
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0171
_refine_ls_wR_factor_ref         0.0175
_cod_data_source_file            b510242a.txt
_cod_data_source_block           (I)a
_cod_original_cell_volume        238.5094
_cod_original_sg_symbol_Hall     '-P -2zac;-2xn'
_cod_original_formula_sum        'Ca1 Dy1 Mn1 O6 Sn1'
_cod_database_code               7203836
Synthesis and crystal structure of novel CaRMnSnO6(R = La, Pr, Nd, Sm‒Dy) double perovskites
Abakumov, Artem M.; Rossell, Marta D.; Seryakov, Sergey A.; Rozova, Marina G.; Markina, Maria M.; Van Tendeloo, Gustaaf; Antipov, Evgeny V.; Journal of Materials Chemistry 15 (2005) 4899–; doi:10.1039/b510242a

data_7203837
_publ_section_title
;
 Synthesis and crystal structure of novel CaRMnSnO6(R = La, Pr, Nd,
 Sm--Dy) double perovskites
;
_journal_issue                   46
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4899
_journal_paper_doi               10.1039/b510242a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ca La Mn O6 Sn'
_chemical_formula_weight         448.6
_chemical_name_systematic        ' ?'
_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'
_audit_creation_method           'Jana2000 Version : 25/06/2004'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.6701
_cell_length_b                   7.9022
_cell_length_c                   5.5545
_cell_volume                     248.876
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    16913.6
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    5.9848
_exptl_crystal_F_000             400
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110.000
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        5001
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0334
_pd_proc_ls_prof_wR_expected     0.0360
_pd_proc_ls_prof_wR_factor       0.0437
_refine_ls_extinction_method     none
_refine_ls_number_parameters     34
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0011
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0133
_refine_ls_wR_factor_ref         0.0141
_cod_data_source_file            b510242a.txt
_cod_data_source_block           (I)b
_cod_original_cell_volume        248.8731
_cod_original_sg_symbol_Hall     '-P -2zac;-2xn'
_cod_original_formula_sum        'Ca1 La1 Mn1 O6 Sn1'
_cod_database_code               7203837