LMucko/crystallography-open-database huggingface dataset:
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.; The Journal of Physical Chemistry C 121 (2017) 21128–; doi:10.1021/acs.jpcc.7b05164

data_1547289
_publ_section_title
;
 Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical
 Modeling
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21128
_journal_paper_doi               10.1021/acs.jpcc.7b05164
_journal_volume                  121
_journal_year                    2017
_chemical_formula_iupac          K7.2Fe7.2Ti0.8O16
_chemical_formula_sum            'Fe7.2 K7.2 O16 Ti0.8'
_chemical_formula_weight         977.71
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   8.0961(5)
_cell_length_b                   8.0961(5)
_cell_length_c                   8.0961(5)
_cell_measurement_temperature    900
_cell_volume                     530.67(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      900
_diffrn_measurement_device_type  'HRPT neutron diffractometer'
_diffrn_radiation_type           'Neutron '
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.55000
_pd_meas_number_of_points        3208
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.8628
_pd_proc_2theta_range_min        4.5128
_pd_proc_ls_prof_R_factor        4.0468
_pd_proc_ls_prof_wR_expected     4.1919
_pd_proc_ls_prof_wR_factor       5.2374
_pd_proc_wavelength              1.494000
_refine_ls_goodness_of_fit_all   1.0365
_refine_ls_number_parameters     32
_refine_ls_number_reflns         47
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.6204
_cod_data_source_file            jp7b05164_si_002.cif
_cod_data_source_block           heat_900K
_cod_depositor_comments
'Adding full bibliography for 1547283--1547290.cif.'
_cod_original_cell_volume        530.68(6)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Fe7.20 K7.20 O16 Ti0.80'
_cod_database_code               1547289
_publcif_datablock.id            {417d9675-e8fe-4157-9d24-de01175781d3}
_pd_proc_ls_prof_cr_factor       37.5170
_pd_proc_ls_prof_cwr_factor      21.2155
_pd_proc_ls_prof_cwr_expected    16.9805
_pd_proc_ls_prof_chi2            1.5610
_pd_proc_ls_prof_echi2           1.5592
Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling
Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.; The Journal of Physical Chemistry C 121 (2017) 21128–; doi:10.1021/acs.jpcc.7b05164

data_1547290
_publ_section_title
;
 Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical
 Modeling
;
_journal_issue                   39
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              21128
_journal_paper_doi               10.1021/acs.jpcc.7b05164
_journal_volume                  121
_journal_year                    2017
_chemical_formula_iupac          K7.2Fe7.2Ti0.8O16
_chemical_formula_sum            'Fe7.2 K7.2 O16 Ti0.8'
_chemical_formula_weight         977.71
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            1
_cell_length_a                   8.1062(5)
_cell_length_b                   8.1062(5)
_cell_length_c                   8.1062(5)
_cell_measurement_temperature    950
_cell_volume                     532.66(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      950
_diffrn_measurement_device_type  'HRPT neutron diffractometer'
_diffrn_radiation_type           'Neutron '
_diffrn_radiation_wavelength     1.49400
_diffrn_source                   'nuclear reactor'
_pd_meas_2theta_range_inc        0.050000
_pd_meas_2theta_range_max        164.89999
_pd_meas_2theta_range_min        4.55000
_pd_meas_number_of_points        3208
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        164.8654
_pd_proc_2theta_range_min        4.5154
_pd_proc_ls_prof_R_factor        3.8779
_pd_proc_ls_prof_wR_expected     4.1903
_pd_proc_ls_prof_wR_factor       4.9552
_pd_proc_wavelength              1.494000
_refine_ls_goodness_of_fit_all   1.5024
_refine_ls_number_parameters     32
_refine_ls_number_reflns         47
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.9400
_cod_data_source_file            jp7b05164_si_002.cif
_cod_data_source_block           heat_950K
_cod_depositor_comments
'Adding full bibliography for 1547283--1547290.cif.'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Fe7.20 K7.20 O16 Ti0.80'
_cod_database_code               1547290
_publcif_datablock.id            {417d9675-e8fe-4157-9d24-de01175781d3}
_pd_proc_ls_prof_cr_factor       37.1469
_pd_proc_ls_prof_cwr_factor      20.4752
_pd_proc_ls_prof_cwr_expected    17.3147
_pd_proc_ls_prof_chi2            1.3984
_pd_proc_ls_prof_echi2           1.3716
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
Ionic co-crystals of enantiopure and racemic histidine with calcium halides
Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario; CrystEngComm  (2017) –; doi:10.1039/C7CE01326D

data_7229221
_publ_section_title
;
 Ionic co-crystals of enantiopure and racemic histidine with calcium
 halides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01326D
_journal_year                    2017
_chemical_formula_moiety         'C6 H9 N3 O4, Ca0.5 I1, H2 O, H2 O'
_chemical_formula_sum            'C12 H18 Ca I2 N6 O8'
_chemical_formula_weight         676.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2017-07-19 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.53901(13)
_cell_angle_beta                 95.92579(13)
_cell_angle_gamma                102.7035(13)
_cell_formula_units_Z            1
_cell_length_a                   4.90323(9)
_cell_length_b                   10.54663(2)
_cell_length_c                   11.9651(3)
_cell_measurement_temperature    298
_cell_volume                     597.058(19)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_exptl_crystal_density_diffrn    1.859
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0330
_pd_proc_ls_prof_wR_expected     0.0279
_pd_proc_ls_prof_wR_factor       0.0435
_refine_ls_goodness_of_fit_all   1.55828
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0331
_refine_ls_shift/su_max          7.52751511e-014
_cod_data_source_file            c7ce01326d2.cif
_cod_data_source_block           DL-His_CaI2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        597.06(2)
_cod_original_formula_sum        ' C12 H18 Ca I2 N6 O8'
_cod_database_code               7229221
Ionic co-crystals of enantiopure and racemic histidine with calcium halides
Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario; CrystEngComm  (2017) –; doi:10.1039/C7CE01326D

data_7229223
_publ_section_title
;
 Ionic co-crystals of enantiopure and racemic histidine with calcium
 halides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01326D
_journal_year                    2017
_chemical_formula_moiety         'C12 H18 N6 O4, Ca1 Cl2, H6 O3'
_chemical_formula_sum            'C12 H21 Ca Cl2 N6 O7'
_chemical_formula_weight         472.31
_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_update_record
;
2017-07-19 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8572(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8783(4)
_cell_length_b                   5.09053(11)
_cell_length_c                   10.7999(3)
_cell_measurement_temperature    298
_cell_volume                     1028.13(4)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_exptl_crystal_density_diffrn    1.516
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0422
_pd_proc_ls_prof_wR_expected     0.0159
_pd_proc_ls_prof_wR_factor       0.0562
_refine_ls_goodness_of_fit_all   3.53882
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0257
_refine_ls_shift/su_max          1.48562499e-015
_cod_data_source_file            c7ce01326d2.cif
_cod_data_source_block           DL_His_CaCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     ' -P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H21 Ca1 Cl2 N6 O7'
_cod_database_code               7229223
Ionic co-crystals of enantiopure and racemic histidine with calcium halides
Shemchuk, Oleksii; Degli Esposti, Lorenzo; Grepioni, Fabrizia; Braga, Dario; CrystEngComm  (2017) –; doi:10.1039/C7CE01326D

data_7229224
_publ_section_title
;
 Ionic co-crystals of enantiopure and racemic histidine with calcium
 halides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01326D
_journal_year                    2017
_chemical_formula_moiety         'C12 H18 N6 O4, Ca1 I2, H8 O4'
_chemical_formula_sum            'C12 H26 Ca I2 N6 O8'
_chemical_formula_weight         676.26
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_audit_update_record
;
2017-07-19 deposited with the CCDC.
2017-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3744(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7254(3)
_cell_length_b                   4.87733(7)
_cell_length_c                   14.9091(2)
_cell_measurement_temperature    298
_cell_volume                     1206.15(3)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert PRO'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_exptl_crystal_density_diffrn    1.840
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0342
_pd_proc_ls_prof_wR_expected     0.0304
_pd_proc_ls_prof_wR_factor       0.0440
_refine_ls_goodness_of_fit_all   1.44467
_refine_ls_number_parameters     0.000000
_refine_ls_R_I_factor            0.0277
_refine_ls_shift/su_max          0.00789428767
_cod_data_source_file            c7ce01326d2.cif
_cod_data_source_block           LHis_CaI2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1206.16(3)
_cod_original_sg_symbol_Hall     ' I 2y '
_cod_original_sg_symbol_H-M      'I 2'
_cod_original_formula_sum        'C12 H26 Ca1 I2 N6 O8'
_cod_database_code               7229224
High-pressure discovery of β-NiBi
Powderly, Kelly M.; Clarke, Samantha M.; Amsler, Maximilian; Wolverton, Chris M.; Malliakas, Christos D.; Meng, Yue; Jacobsen, Steven D.; Freedman, Danna; Chem. Commun.  (2017) –; doi:10.1039/C7CC06471C

data_7120700
_publ_section_title
;
 High-pressure discovery of \b-NiBi
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06471C
_journal_year                    2017
_chemical_formula_moiety         'Bi Ni'
_chemical_formula_sum            'Bi Ni'
_chemical_formula_weight         267.67
_chemical_name_mineral           NiBi
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_update_record
;
2017-09-21 deposited with the CCDC.
2017-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.3873(2)
_cell_length_b                   9.4079(9)
_cell_length_c                   3.7587(2)
_cell_measurement_pressure       36760000
_cell_measurement_temperature    295
_cell_volume                     119.780(15)
_computing_cell_refinement       'Topas 5'
_computing_structure_refinement  'Topas 5'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'APS Beamline 16-ID-B'
_diffrn_radiation_wavelength     0.406626
_diffrn_source                   synchrotron
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.419
_pd_proc_ls_prof_wR_expected     4.23
_pd_proc_ls_prof_wR_factor       4.40
_refine_ls_goodness_of_fit_all   1.04
_refine_ls_R_factor_all          2.98
_cod_data_source_file            c7cc06471c2.cif
_cod_data_source_block           NiBi
_cod_original_cell_volume        119.778(16)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7120700
Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn)
Wagner, Frank R.; Zheng, Qiang; Gumeniuk, Roman; Bende, David; Prots, Yurii; Bobnar, Matej; Hu, Dong-Li; Burkhardt, Ulrich; Grin, Yuri; Leithe-Jasper, Andreas; Dalton Trans.  (2017) –; doi:10.1039/C7DT02501G

data_7044337
_publ_section_title
;
 Hierarchical and chemical space partitioning in new intermetallic borides
 MNi21B20 (M = In, Sn)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02501G
_journal_year                    2017
_chemical_formula_sum            'B20 In Ni21'
_chemical_formula_weight         1563.92
_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'
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.16607(9)
_cell_length_b                   7.16607(9)
_cell_length_c                   7.16607(9)
_cell_measurement_temperature    80
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      1
_cell_volume                     367.996(8)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      80
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_theta_max         20.2
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    7.056
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.080
_pd_proc_ls_prof_wR_factor       0.102
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.064
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c7dt02501g2.cif
_cod_data_source_block           InNi21B20
_cod_original_cell_volume        367.99(2)
_cod_database_code               7044337
Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn)
Wagner, Frank R.; Zheng, Qiang; Gumeniuk, Roman; Bende, David; Prots, Yurii; Bobnar, Matej; Hu, Dong-Li; Burkhardt, Ulrich; Grin, Yuri; Leithe-Jasper, Andreas; Dalton Trans.  (2017) –; doi:10.1039/C7DT02501G

data_7044339
_publ_section_title
;
 Hierarchical and chemical space partitioning in new intermetallic borides
 MNi21B20 (M = In, Sn)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02501G
_journal_year                    2017
_chemical_formula_sum            'B20 Ni21 Sn'
_chemical_formula_weight         1567.8
_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'
_audit_creation_method           'WinCSD program'
_audit_update_record
;
2017-07-07 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.17585(2)
_cell_length_b                   7.17585(2)
_cell_length_c                   7.17585(2)
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.2
_cell_measurement_theta_min      1
_cell_volume                     369.5048(18)
_computing_cell_refinement       WinCSD
_computing_data_reduction        WinCSD
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  synchrotron
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Silicon Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.400730
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_theta_max         20.2
_exptl_crystal_colour            Grey
_exptl_crystal_density_diffrn    7.045
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.086
_pd_proc_ls_prof_wR_factor       0.106
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.057
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     1/[Y~i~+\s(Y~i~)]
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c7dt02501g2.cif
_cod_data_source_block           SnNi21B20_CCDC1
_cod_original_cell_volume        369.505(3)
_cod_original_formula_sum        'B20 Ni21 Sn1'
_cod_database_code               7044339