LMucko/crystallography-open-database huggingface dataset:
Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
Mahmood, Natheer B.; Saeed, Farqad R.; Gbashi, Kadhim R.; Hamodi, Ali; Jaffar, Zahraa M.; Journal of the Mechanical Behavior of Materials 30 (2021) 220–227; doi:10.1515/jmbm-2021-0023

data_1565331
_publ_section_title
;
 Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
;
_journal_coden_ASTM              JMBMEQ
_journal_issue                   1
_journal_name_full
;
 Journal of the Mechanical Behavior of Materials
;
_journal_page_first              220
_journal_page_last               227
_journal_paper_doi               10.1515/jmbm-2021-0023
_journal_volume                  30
_journal_year                    2021
_chemical_formula_sum            'Co0.5 Cu0.5 Fe2 O4'
_chemical_formula_weight         236.931
_chemical_name_systematic        '(Co0.255 Fe0.745) (Co0.745 Fe1.255) O4'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2020-10-26
_audit_creation_method           Natheer
_audit_update_record             2020-10-26
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.3753
_cell_length_b                   8.3753
_cell_length_c                   8.3753
_cell_volume                     587.491
_cod_data_source_file            Co0.5Cu0.5Fe2O4.CIF
_cod_data_source_block           Co0.5Cu0.5Fe2O
_cod_original_cell_volume        587.5(0)
_cod_original_sg_symbol_Hall     -F_4vw_2vw_3
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O4 Fe2 Cu0.5 Co0.5'
_cod_struct_determination_method theoretical
_cod_database_code               1565331
Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
Mahmood, Natheer B.; Saeed, Farqad R.; Gbashi, Kadhim R.; Hamodi, Ali; Jaffar, Zahraa M.; Journal of the Mechanical Behavior of Materials 30 (2021) 220–227; doi:10.1515/jmbm-2021-0023

data_1565332
_publ_section_title
;
 Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
;
_journal_coden_ASTM              JMBMEQ
_journal_issue                   1
_journal_name_full
;
 Journal of the Mechanical Behavior of Materials
;
_journal_page_first              220
_journal_page_last               227
_journal_paper_doi               10.1515/jmbm-2021-0023
_journal_volume                  30
_journal_year                    2021
_chemical_formula_sum            'Co0.4 Cu0.6 Fe2 O4'
_chemical_formula_weight         237.393
_chemical_name_systematic        '(Co0.255 Fe0.745) (Co0.745 Fe1.255) O4'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2020-10-26
_audit_creation_method           natheer
_audit_update_record             2020-10-26
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.3742
_cell_length_b                   8.3742
_cell_length_c                   8.3742
_cell_volume                     587.259
_cod_data_source_file            Co0.4Cu0.6Fe2O4.CIF
_cod_data_source_block           Co0.4Cu0.6Fe2O4
_cod_original_cell_volume        587.3(0)
_cod_original_sg_symbol_Hall     -F_4vw_2vw_3
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O4 Fe2 Cu0.6 Co0.4'
_cod_struct_determination_method theoretical
_cod_database_code               1565332
Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
Mahmood, Natheer B.; Saeed, Farqad R.; Gbashi, Kadhim R.; Hamodi, Ali; Jaffar, Zahraa M.; Journal of the Mechanical Behavior of Materials 30 (2021) 220–227; doi:10.1515/jmbm-2021-0023

data_1565333
_publ_section_title
;
 Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
;
_journal_coden_ASTM              JMBMEQ
_journal_issue                   1
_journal_name_full
;
 Journal of the Mechanical Behavior of Materials
;
_journal_page_first              220
_journal_page_last               227
_journal_paper_doi               10.1515/jmbm-2021-0023
_journal_volume                  30
_journal_year                    2021
_chemical_formula_sum            'Co0.3 Cu0.7 Fe2 O4'
_chemical_formula_weight         237.854
_chemical_name_systematic        '(Co0.255 Fe0.745) (Co0.745 Fe1.255) O4'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2020-10-26
_audit_creation_method           Natheer
_audit_update_record             2020-10-26
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.3732
_cell_length_b                   8.3732
_cell_length_c                   8.3732
_cell_volume                     587.049
_cod_data_source_file            Co0.3Cu0.7Fe2O4.CIF
_cod_data_source_block           Co0.3Cu0.7Fe2O4
_cod_original_cell_volume        587.0(0)
_cod_original_sg_symbol_Hall     -F_4vw_2vw_3
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O4 Fe2 Cu0.7 Co0.3'
_cod_struct_determination_method theoretical
_cod_database_code               1565333
Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
Mahmood, Natheer B.; Saeed, Farqad R.; Gbashi, Kadhim R.; Hamodi, Ali; Jaffar, Zahraa M.; Journal of the Mechanical Behavior of Materials 30 (2021) 220–227; doi:10.1515/jmbm-2021-0023

data_1565334
_publ_section_title
;
 Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
;
_journal_coden_ASTM              JMBMEQ
_journal_issue                   1
_journal_name_full
;
 Journal of the Mechanical Behavior of Materials
;
_journal_page_first              220
_journal_page_last               227
_journal_paper_doi               10.1515/jmbm-2021-0023
_journal_volume                  30
_journal_year                    2021
_chemical_formula_sum            'Co0.2 Cu0.8 Fe2 O4'
_chemical_formula_weight         238.318
_chemical_name_systematic        '(Co0.255 Fe0.745) (Co0.745 Fe1.255) O4'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2020-10-26
_audit_creation_method           Natheer
_audit_update_record             2020-10-26
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.3721
_cell_length_b                   8.3721
_cell_length_c                   8.3721
_cell_volume                     586.818
_cod_data_source_file            Co0.2Cu0.8Fe2O4.CIF
_cod_data_source_block           Co0.2Cu0.8Fe2O4
_cod_depositor_comments          'correct the composition value'
_cod_original_cell_volume        586.8(0)
_cod_original_sg_symbol_Hall     -F_4vw_2vw_3
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O4 Fe1.999 Cu0.8 Co0.201'
_cod_struct_determination_method theoretical
_cod_database_code               1565334
Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
Mahmood, Natheer B.; Saeed, Farqad R.; Gbashi, Kadhim R.; Hamodi, Ali; Jaffar, Zahraa M.; Journal of the Mechanical Behavior of Materials 30 (2021) 220–227; doi:10.1515/jmbm-2021-0023

data_1565335
_publ_section_title
;
 Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
;
_journal_coden_ASTM              JMBMEQ
_journal_issue                   1
_journal_name_full
;
 Journal of the Mechanical Behavior of Materials
;
_journal_page_first              220
_journal_page_last               227
_journal_paper_doi               10.1515/jmbm-2021-0023
_journal_volume                  30
_journal_year                    2021
_chemical_formula_sum            'Co0.1 Cu0.9 Fe2 O4'
_chemical_formula_weight         238.598
_chemical_name_systematic        '(Co0.255 Fe0.745) (Co0.745 Fe1.255) O4'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2020-10-26
_audit_creation_method           Natheer
_audit_update_record             2020-10-26
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.3711
_cell_length_b                   8.3711
_cell_length_c                   8.3711
_cell_volume                     586.607
_cod_data_source_file            Co0.1Cu0.9Fe2O4.CIF
_cod_data_source_block           Co0.1Cu0.9Fe2O4
_cod_depositor_comments          'correct the composition value'
_cod_original_cell_volume        586.6(0)
_cod_original_sg_symbol_Hall     -F_4vw_2vw_3
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O4 Fe1.999 Cu0.899 Co0.099'
_cod_struct_determination_method theoretical
_cod_database_code               1565335
Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
Mahmood, Natheer B.; Saeed, Farqad R.; Gbashi, Kadhim R.; Hamodi, Ali; Jaffar, Zahraa M.; Journal of the Mechanical Behavior of Materials 30 (2021) 220–227; doi:10.1515/jmbm-2021-0023

data_1565336
_publ_section_title
;
 Structural properties of Co~x~Cu~1-x~Fe~2~O~4~ solid solution
;
_journal_coden_ASTM              JMBMEQ
_journal_issue                   1
_journal_name_full
;
 Journal of the Mechanical Behavior of Materials
;
_journal_page_first              220
_journal_page_last               227
_journal_paper_doi               10.1515/jmbm-2021-0023
_journal_volume                  30
_journal_year                    2021
_chemical_formula_sum            'Cu Fe2 O4'
_chemical_formula_weight         239.238
_chemical_name_systematic        '(Co0.255 Fe0.745) (Co0.745 Fe1.255) O4'
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2020-10-26
_audit_creation_method
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_update_record             2020-10-26
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   8.3700
_cell_length_b                   8.3700
_cell_length_c                   8.3700
_cell_volume                     586.376
_cod_data_source_file            CuFe2O4.cif
_cod_data_source_block           CuFe2O4
_cod_original_cell_volume        586.4(0)
_cod_original_sg_symbol_Hall     -F_4vw_2vw_3
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'O4 Fe2 Cu'
_cod_struct_determination_method theoretical
_cod_database_code               1565336
Structure of hexaaquachromium(III) nitrate trihydrate
Lazar, D.; Ribár, B.; Divjaković, V.; Mészáros, Cs.; Acta Crystallographica Section C Crystal Structure Communications 47 (1991) 1060–1062; doi:10.1107/S0108270190012628

data_2022484
_publ_section_title
;
 Structure of hexaaquachromium(III) nitrate trihydrate
;
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              1060
_journal_page_last               1062
_journal_paper_doi               10.1107/S0108270190012628
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Cr N3 O18'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90
_cell_angle_beta                 95.41
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.967(1)
_cell_length_b                   9.6528(9)
_cell_length_c                   10.981(1)
_cell_volume                     1473.9(2)
_cod_data_source_file            chromium_hexahydrate_nitrate_dihydrate.cif
_cod_data_source_block           HACNT
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_journal_paper_doi' value
'https://doi.org/10.1107/S0108270190012628' was changed to
'10.1107/S0108270190012628'.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_number          14
_cod_original_sg_symbol_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        CrN3O18
_cod_database_code               2022484
The role of anionic heterovalent [PO4]3– → [GeO4]4– substitution on the luminescent properties in inorganic phosphors with the β-Ca3(PO4)2 type structure: New data based on accurate crystal structure refinement
Deyneko, Dina V.; Nikiforov, Ivan V.; Lazoryak, Bogdan I.; Aksenov, Sergey; Dalton Transactions  (2021) –; doi:10.1039/D1DT03534G

data_7708977
_publ_section_title
;
 The role of anionic heterovalent [PO4]3-- \\rightarrow [GeO4]4--
 substitution on the luminescent properties in inorganic phosphors with
 the \b-Ca3(PO4)2 type structure: New data based on accurate crystal
 structure refinement
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03534G
_journal_year                    2021
_chemical_formula_sum            'Ca48.6 Eu5.999 Ge1.198 O168 P40.799 Zn6'
_chemical_formula_weight         7290.3
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2021-11-18 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.374860(15)
_cell_length_b                   10.374860(15)
_cell_length_c                   37.152960(75)
_cell_measurement_temperature    300
_cell_volume                     3463.287(10)
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Rigaku Smartlab SE '
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_absorpt_coefficient_mu    42.329
_exptl_crystal_density_diffrn    3.4954
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        80.000
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        5251
_pd_proc_ls_background_function  '31 Legendre polynoms'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.061
_pd_proc_ls_prof_wR_expected     0.0250
_pd_proc_ls_prof_wR_factor       0.066
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_number_parameters     79
_refine_ls_R_factor_gt           0.0501
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0664
_cod_data_source_file            d1dt03534g2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3463.318(9)
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7708977
The role of anionic heterovalent [PO4]3– → [GeO4]4– substitution on the luminescent properties in inorganic phosphors with the β-Ca3(PO4)2 type structure: New data based on accurate crystal structure refinement
Deyneko, Dina V.; Nikiforov, Ivan V.; Lazoryak, Bogdan I.; Aksenov, Sergey; Dalton Transactions  (2021) –; doi:10.1039/D1DT03534G

data_7708978
_publ_section_title
;
 The role of anionic heterovalent [PO4]3-- \\rightarrow [GeO4]4--
 substitution on the luminescent properties in inorganic phosphors with
 the \b-Ca3(PO4)2 type structure: New data based on accurate crystal
 structure refinement
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03534G
_journal_year                    2021
_chemical_formula_sum            'Ca49.799 Eu6.001 Ge3.6 O168 P38.4 Zn6'
_chemical_formula_weight         7438.7
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2021-11-18 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.428770(27)
_cell_length_b                   10.428770(27)
_cell_length_c                   37.34327(14)
_cell_measurement_temperature    300
_cell_volume                     3517.298(18)
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Rigaku Smartlab SE '
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_absorpt_coefficient_mu    42.365
_exptl_crystal_density_diffrn    3.5118
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        80.000
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        5251
_pd_proc_ls_background_function  '31 Legendre polynoms'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.089
_pd_proc_ls_prof_wR_expected     0.0250
_pd_proc_ls_prof_wR_factor       0.083
_refine_ls_goodness_of_fit_all   2.73
_refine_ls_number_parameters     79
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d1dt03534g2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3517.321(9)
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7708978
The role of anionic heterovalent [PO4]3– → [GeO4]4– substitution on the luminescent properties in inorganic phosphors with the β-Ca3(PO4)2 type structure: New data based on accurate crystal structure refinement
Deyneko, Dina V.; Nikiforov, Ivan V.; Lazoryak, Bogdan I.; Aksenov, Sergey; Dalton Transactions  (2021) –; doi:10.1039/D1DT03534G

data_7708979
_publ_section_title
;
 The role of anionic heterovalent [PO4]3-- \\rightarrow [GeO4]4--
 substitution on the luminescent properties in inorganic phosphors with
 the \b-Ca3(PO4)2 type structure: New data based on accurate crystal
 structure refinement
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03534G
_journal_year                    2021
_chemical_formula_sum            'Ca49.2 Eu5.997 Ge2.399 O168 P39.598 Zn6'
_chemical_formula_weight         7364
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2021-11-18 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   10.388380(10)
_cell_length_b                   10.388380(10)
_cell_length_c                   37.223810(56)
_cell_measurement_temperature    300
_cell_volume                     3478.941(7)
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Rigaku Smartlab SE '
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540598
_exptl_absorpt_coefficient_mu    42.476
_exptl_crystal_density_diffrn    3.5149
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        80.000
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        5251
_pd_proc_ls_background_function  '31 Legendre polynoms'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.070
_pd_proc_ls_prof_wR_expected     0.0250
_pd_proc_ls_prof_wR_factor       0.082
_refine_ls_goodness_of_fit_all   2.54
_refine_ls_number_parameters     79
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d1dt03534g2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3478.954(9)
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7708979
Phosphinate MOF formed from tetratopic ligands as high proton conductivity materials
Matous Kloda; Jan Hynek; Petr Brazda; Tomas Plechacek; Petr Chalupsky; Jan Rohlicek; Jan Demel; To be published in Journal of Materials Chemistry A  () –; doi:

data_3000325
_publ_section_title
;
 Phosphinate MOF formed from tetratopic ligands as high proton
 conductivity materials
;
_journal_name_full
'To be published in Journal of Materials Chemistry A'
_chemical_formula_sum            'C29 H28 Fe0.667 O8 P4'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   24.3521
_cell_length_b                   24.3521
_cell_length_c                   9.4964
_cell_measurement_temperature    100
_cell_volume                     4877.109
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0335
_refine_ls_goodness_of_fit_gt    3.36
_refine_ls_goodness_of_fit_ref   2.12
_refine_ls_R_factor_all          0.2692
_refine_ls_R_factor_gt           0.1234
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1261
_cod_database_code               3000325
_cod_hold_until_date             2022-05-10