LMucko/crystallography-open-database huggingface dataset:
Insights into the mechanism of electrocatalysis of oxygen reduction reaction by a porphyrinic metal organic framework
Lions, Mathieu; Tomasino, Jean-Bernard; Chattot, Raphael; Abeykoon, Brain; Guillou, Nathalie; Devic, Thomas; Demessence, Aude; Cardenas, Luis; Maillard, Frederic; Fateeva, Alexandra; Chem. Commun.  (2017) –; doi:10.1039/C7CC02113E

data_7120179
_publ_section_title
;
 Insights into the mechanism of electrocatalysis of oxygen reduction
 reaction by a porphyrinic metal organic framework
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02113E
_journal_year                    2017
_chemical_formula_sum            'C96 H66.2 Al4 Co2 N8 O27.1'
_chemical_formula_weight         1991.18
_chemical_name_systematic        Co-Al-PMOF
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.61358(13)
_cell_length_b                   31.881(2)
_cell_length_c                   16.8079(12)
_cell_measurement_temperature    293
_cell_volume                     3543.9(3)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    TOPAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  Unknown
_diffrn_radiation_monochromator  'Ge(111) monochromator'
_diffrn_radiation_type           'CuKa1 radiation'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'X-ray sealed tube'
_exptl_crystal_colour            red
_pd_meas_2theta_range_inc        0.0144479
_pd_meas_2theta_range_max        90.00
_pd_meas_2theta_range_min        3.000
_pd_proc_2theta_range_inc        0.0144
_pd_proc_2theta_range_max        70.000
_pd_proc_2theta_range_min        4.000
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function
'modified Thompson-Cox-Hastings pseudo-Voigt + Stephens_orthorhombic model'
_pd_proc_ls_prof_R_factor        0.013
_pd_proc_ls_prof_wR_factor       0.018
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.40
_refine_ls_number_reflns         487
_refine_ls_R_I_factor            0.005
_cod_data_source_file            c7cc02113e2.cif
_cod_data_source_block           AF330
_cod_original_formula_sum        'Co2 N8 C96 O27.1 Al4 H66.2'
_cod_database_code               7120179
_refine_ls_number_structural_parameters 8
_refine_ls_number_profile_parameters 30
Structure cristalline de K~2~Th(MoO~4~)~3~
Huyghe, M.; Lee, M. R.; Quarton, M.; Robert, F.; Acta Crystallographica, Section C: Crystal Structure Communications 47 (1991) 244–246; doi:10.1107/s0108270190008435

data_2020751
_publ_section_title
;
 Structure cristalline de K~2~Th(MoO~4~)~3~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              244
_journal_page_last               246
_journal_paper_doi               10.1107/s0108270190008435
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'K2 Mo3 O12 Th'
_chemical_formula_weight         790.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 105.756(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.649(2)
_cell_length_b                   12.143(2)
_cell_length_c                   5.3688(2)
_cell_volume                     1107.4(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    17.916
_exptl_crystal_density_diffrn    4.738
_exptl_crystal_density_meas      4.75
_exptl_crystal_F_000             1360
_refine_ls_number_reflns         3516
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.024
_cod_data_source_file            Acta-Cryst-1991-C47-244-246.cif
_cod_data_source_block           K2Th(MoO4)3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020751
Structure cristalline de K~4~Th(MoO~4~)~4~
Huyghe, M.; Lee, M. R.; Quarton, M.; Robert, F.; Acta Crystallographica, Section C: Crystal Structure Communications 47 (1991) 1797–1799; doi:10.1107/s0108270191003025

data_2020752
_publ_section_title
;
 Structure cristalline de K~4~Th(MoO~4~)~4~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1797
_journal_page_last               1799
_journal_paper_doi               10.1107/s0108270191003025
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'K4 Mo4 O16 Th'
_chemical_formula_weight         1028.16
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.586(3)
_cell_length_b                   11.586(3)
_cell_length_c                   13.069(2)
_cell_volume                     1754.3(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    12.385
_exptl_crystal_density_diffrn    3.89
_exptl_crystal_density_meas      3.81
_exptl_crystal_F_000             1840
_refine_ls_goodness_of_fit_ref   1.60
_refine_ls_number_reflns         1553
_refine_ls_R_factor_gt           0.022
_refine_ls_wR_factor_gt          0.024
_cod_data_source_file            Acta-Cryst-1991-C47-1797-1799.cif
_cod_data_source_block           K4Th(MoO4)4
_cod_original_cell_volume        1754.3(9)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2020752
Crystal structure of synthetic Cu3SeO4(OH)4
Gerald Giester; Monatshefte fur Chemie 122 (1991) 229–234; doi:10.1007/BF00810821

data_1546105
_publ_section_title
;
 Crystal structure of synthetic Cu3SeO4(OH)4
;
_journal_name_full               'Monatshefte fur Chemie'
_journal_page_first              229
_journal_page_last               234
_journal_paper_doi               10.1007/BF00810821
_journal_volume                  122
_journal_year                    1991
_chemical_formula_sum            'Cu3 H4 O8 Se'
_chemical_formula_weight         401.625
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.382(2)
_cell_length_b                   6.087(1)
_cell_length_c                   12.285(2)
_cell_volume                     626.8(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    15.491
_exptl_crystal_density_diffrn    4.256
_exptl_crystal_F_000             756
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1255
_refine_ls_R_factor_gt           0.026
_refine_ls_wR_factor_gt          0.021
_cod_data_source_file            Monat-fur-Chemie-1991-122-229-234.cif
_cod_data_source_block           Cu3SeO4(OH)4
_cod_depositor_comments
;
Structure isotypic to that of the mineral antlerite Cu3SO4(OH)4
;
_cod_database_code               1546105
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043102
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.48 Zr0.12'
_chemical_formula_weight         189.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.956674(4)
_cell_length_b                   3.956674(4)
_cell_length_c                   3.956674(4)
_cell_measurement_temperature    293
_cell_volume                     61.94280(11)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82538
_exptl_absorpt_coefficient_mu    9.463
_exptl_crystal_density_diffrn    5.0716
_exptl_crystal_F_000             86
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        82.005
_pd_meas_2theta_range_min        2.184
_pd_meas_number_of_points        21234
_pd_proc_2theta_range_max        82.005
_pd_proc_2theta_range_min        3.841
_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        0.0454
_pd_proc_ls_prof_wR_expected     0.0221
_pd_proc_ls_prof_wR_factor       0.0562
_refine_ls_goodness_of_fit_all   2.54
_refine_ls_number_constraints    0
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0129
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.0473
_refine_ls_shift/su_mean         0.0027
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0228
_refine_ls_wR_factor_gt          0.0228
_cod_data_source_file            c7dt00352h7.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        61.94279(10)
_cod_original_sg_symbol_Hall     '-P 4;2;3'
_cod_database_code               7043102
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043103
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.24 Zr0.36'
_chemical_formula_weight         199.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6682(3)
_cell_length_b                   5.6682(3)
_cell_length_c                   8.0170(8)
_cell_measurement_temperature    293
_cell_volume                     257.57(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.004
_exptl_crystal_density_diffrn    5.1467
_exptl_crystal_F_000             362
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.949
_pd_meas_2theta_range_min        2.750
_pd_meas_number_of_points        3226
_pd_proc_2theta_range_max        162.305
_pd_proc_2theta_range_min        8
_pd_proc_ls_background_function  '18 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0548
_pd_proc_ls_prof_wR_expected     0.0205
_pd_proc_ls_prof_wR_factor       0.0722
_refine_ls_goodness_of_fit_all   3.52
_refine_ls_number_constraints    1
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0349
_refine_ls_shift/su_mean         0.0042
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1100
_refine_ls_wR_factor_gt          0.1100
_cod_data_source_file            c7dt00352h8.cif
_cod_data_source_block           I
_cod_original_cell_volume        257.58(3)
_cod_original_sg_symbol_Hall     '-I 4;-2c'
_cod_database_code               7043103
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043104
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.54 Zr0.06'
_chemical_formula_weight         186.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.942582(3)
_cell_length_b                   3.942582(3)
_cell_length_c                   3.942582(3)
_cell_measurement_temperature    293
_cell_volume                     61.28331(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82538
_exptl_absorpt_coefficient_mu    9.481
_exptl_crystal_density_diffrn    5.0557
_exptl_crystal_F_000             85
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        82.000
_pd_meas_2theta_range_min        2.179
_pd_meas_number_of_points        21228
_pd_proc_2theta_range_max        82
_pd_proc_2theta_range_min        3.84
_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        0.0471
_pd_proc_ls_prof_wR_expected     0.0224
_pd_proc_ls_prof_wR_factor       0.0568
_refine_ls_goodness_of_fit_all   2.54
_refine_ls_number_constraints    0
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.0049
_refine_ls_shift/su_mean         0.0012
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0249
_refine_ls_wR_factor_gt          0.0249
_cod_data_source_file            c7dt00352h5.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        61.28333(8)
_cod_original_sg_symbol_Hall     '-P 4;2;3'
_cod_database_code               7043104
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043105
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.48 Zr0.12'
_chemical_formula_weight         189.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5950(3)
_cell_length_b                   5.5950(3)
_cell_length_c                   7.9158(9)
_cell_measurement_temperature    293
_cell_volume                     247.80(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.006
_exptl_crystal_density_diffrn    5.071
_exptl_crystal_F_000             345
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.900
_pd_meas_2theta_range_min        2.801
_pd_meas_number_of_points        1416
_pd_proc_2theta_range_max        163.45
_pd_proc_2theta_range_min        6.661
_pd_proc_ls_background_function  '16 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0393
_pd_proc_ls_prof_wR_expected     0.0104
_pd_proc_ls_prof_wR_factor       0.0547
_refine_ls_goodness_of_fit_all   5.27
_refine_ls_number_constraints    1
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0671
_refine_ls_shift/su_mean         0.0093
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1228
_refine_ls_wR_factor_gt          0.1227
_cod_data_source_file            c7dt00352h6.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-I 4;-2c'
_cod_database_code               7043105
Tailoring phase transition temperatures in perovskites via A-site vacancy generation
Whittle, Thomas A.; Brant, William R.; Hester, James R.; Gu, Qinfen; Schmid, Siegbert; Dalton Trans.  (2017) –; doi:10.1039/C7DT00352H

data_7043106
_publ_section_title
;
 Tailoring phase transition temperatures in perovskites via A-site vacancy
 generation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00352H
_journal_year                    2017
_chemical_formula_sum            'Nb0.4 O3 Sr0.8 Ti0.6'
_chemical_formula_weight         184
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.93076(3)
_cell_length_b                   3.93076(3)
_cell_length_c                   3.93076(3)
_cell_measurement_temperature    293
_cell_volume                     60.7337(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.622
_exptl_absorpt_coefficient_mu    0.008
_exptl_crystal_density_diffrn    5.0304
_exptl_crystal_F_000             84
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        163.950
_pd_meas_2theta_range_min        2.749
_pd_meas_number_of_points        3225
_pd_proc_2theta_range_max        163.95
_pd_proc_2theta_range_min        2.749
_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        0.0509
_pd_proc_ls_prof_wR_expected     0.0157
_pd_proc_ls_prof_wR_factor       0.0714
_refine_ls_goodness_of_fit_all   4.56
_refine_ls_number_constraints    1
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.0386
_refine_ls_shift/su_mean         0.0086
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0727
_refine_ls_wR_factor_gt          0.0691
_cod_data_source_file            c7dt00352h2.cif
_cod_data_source_block           I
_cod_original_cell_volume        60.7336(8)
_cod_original_sg_symbol_Hall     '-P 4;2;3'
_cod_database_code               7043106