LMucko/crystallography-open-database huggingface dataset:
Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles
Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel; Personal communication to COD  (2023) –; doi:

data_3000430
_publ_section_title
;
 Tuning electronic and magnetic properties through disorder in V2O5
 nanoparticles
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2023
_chemical_formula_sum            'O2.44 V0.96'
_chemical_formula_weight         87.85
_chemical_name_common            V2O5
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_date             2020-01-30T12:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2020-01-30T12:10  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.56457(4)
_cell_length_b                   11.51194(16)
_cell_length_c                   4.37263(7)
_cell_volume                     179.431(4)
_computing_structure_refinement  GSAS
_pd_block_id                     2020-01-30T12:10|500_phase1|500v2o5||
_pd_phase_name                   'from C:/GSAS/MyWork/500_v2o5/V2O5.cif'
_refine_ls_goodness_of_fit_all   1.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            Tcal500C.cif
_cod_data_source_block           500_phase_1
_cod_depositor_comments
;Adding manuscript title.

 Releasing structure 3000430 into public domain as personal
 communication to COD.
;
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               3000430
Structural features, dissolution performance and anthelmintic efficacy of multicomponent solid forms of fenbendazole with maleic and oxalic acids
Surov, Artem O.; Vasilev, Nikita A.; Magdysyuk, Oxana V.; Perlovich, German L.; Varlamova, Anastasiya I.; Arkhipov, Ivan A.; Odoevskaya, Irina M.; CrystEngComm 25 (2023) 1301–1312; doi:10.1039/D2CE01644C

data_7246227
_publ_section_title
;
 Structural features, dissolution performance and anthelmintic efficacy of
 multicomponent solid forms of fenbendazole with maleic and oxalic acids
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_page_last               1312
_journal_paper_doi               10.1039/D2CE01644C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C15 H13 N3 O2 S, C4 H4 O4'
_chemical_formula_sum            'C19 H17 N3 O6 S'
_chemical_formula_weight         415.42
_chemical_name_systematic        'Fenbendazole - Maleic acid'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1706(27)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7039(11)
_cell_length_b                   19.5216(12)
_cell_length_c                   5.51938(27)
_cell_volume                     1907.15(19)
_computing_structure_refinement  'Topas 4.2'
_computing_structure_solution    'Topas 4.2'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'beamline I12-JEEP, Diamond'
_diffrn_measurement_method       'powder synchrotron X-ray diffraction'
_diffrn_radiation_wavelength     0.22826
_diffrn_reflns_theta_max         5.0
_diffrn_reflns_theta_min         0.5
_exptl_absorpt_coefficient_mu    0.032
_exptl_crystal_density_diffrn    1.447(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_ref   0.246
_refine_ls_number_parameters     21
_cod_data_source_file            d2ce01644c2.cif
_cod_data_source_block           CSD_CIF_1
_cod_depositor_comments
'Adding full bibliography for 7246227--7246228.cif.'
_cod_original_cell_volume        1907.2(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7246227
_refine_ls_rwp_factor_ref        0.0065
_refine_ls_r_bragg_factor_all    0.0351
Structural features, dissolution performance and anthelmintic efficacy of multicomponent solid forms of fenbendazole with maleic and oxalic acids
Surov, Artem O.; Vasilev, Nikita A.; Magdysyuk, Oxana V.; Perlovich, German L.; Varlamova, Anastasiya I.; Arkhipov, Ivan A.; Odoevskaya, Irina M.; CrystEngComm 25 (2023) 1301–1312; doi:10.1039/D2CE01644C

data_7246228
_publ_section_title
;
 Structural features, dissolution performance and anthelmintic efficacy of
 multicomponent solid forms of fenbendazole with maleic and oxalic acids
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_page_last               1312
_journal_paper_doi               10.1039/D2CE01644C
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C15 H13 N3 O2 S, C2 H2 O4'
_chemical_formula_sum            'C17 H15 N3 O6 S'
_chemical_formula_weight         389.38
_chemical_name_systematic        'Fenbendazole - Oxalic acid'
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 46.3627(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.15106(90)
_cell_length_b                   5.62505(16)
_cell_length_c                   16.88572(40)
_cell_volume                     1797.66(11)
_computing_structure_refinement  'Topas 4.2'
_computing_structure_solution    'Topas 4.2'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'beamline I12-JEEP, Diamond'
_diffrn_measurement_method       'powder synchrotron X-ray diffraction'
_diffrn_radiation_wavelength     0.22826
_diffrn_reflns_theta_max         6.35
_diffrn_reflns_theta_min         0.6
_exptl_absorpt_coefficient_mu    0.032
_exptl_crystal_density_diffrn    1.439(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_ref   0.50
_refine_ls_number_parameters     30
_cod_data_source_file            d2ce01644c2.cif
_cod_data_source_block           CSD_CIF_2
_cod_depositor_comments
'Adding full bibliography for 7246227--7246228.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7246228
_refine_ls_rwp_factor_ref        0.0172
_refine_ls_r_bragg_factor_all    0.0572
Wu, Jin-Cheng; Escudero-Adan, Eduardo C.; Martinez-Belmonte, Marta; de Mendoza, Javier; To be published in Frontiers in Chemistry  () –; doi:

data_3000431
_journal_name_full               'To be published in Frontiers in Chemistry'
_chemical_formula_sum            'C66 H66 K4 O28 U2'
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   23.722(5)
_cell_length_b                   23.722(5)
_cell_length_c                   23.722(5)
_cell_measurement_temperature    100(2)
_cell_volume                     13349(5)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1543
_cod_database_code               3000431
_cod_hold_until_date             2023-07-14
Wu, Jin-Cheng; Escudero-Adan, Eduardo C.; Martinez-Belmonte, Marta; de Mendoza, Javier; To be published in Frontiers in Chemistry  () –; doi:

data_3000432
_journal_name_full               'To be published in Frontiers in Chemistry'
_chemical_formula_sum            'C81 H54 K O52 U6'
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   32.3525(15)
_cell_length_b                   32.3525(15)
_cell_length_c                   32.3525(15)
_cell_measurement_temperature    100(2)
_cell_volume                     33863(3)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.401
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2798
_cod_database_code               3000432
_cod_hold_until_date             2023-07-14
Two-dimensional crystal phases of graphene monoxide
Radevych, Danylo; Gajdardziska-Josifovska, Marija; Weinert, Michael; Physical Review B 107 (2023) –; doi:10.1103/PhysRevB.107.054104

data_1568391
_publ_section_title
;
 Two-dimensional crystal phases of graphene monoxide
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/PhysRevB.107.054104
_journal_volume                  107
_journal_year                    2023
_chemical_formula_sum            'C4 O4'
_chemical_formula_weight         56.02
_chemical_name_common            'alpha graphene monoxide (alpha-GmO)'
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_space_group.reference_setting   '065:-C 2 2'
_space_group.transform_Pp_abc    a,b,c;0,0,0
_symmetry_Int_Tables_number      65
_symmetry_space_group_name_H-M   'C m m m'
_audit_creation_method           FINDSYM
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            2
_cell_length_a                   5.6708679700
_cell_length_b                   2.6395930400
_cell_length_c                   25.0000000000
_cell_volume                     374.220
_journal_article_reference       054104
_cod_data_source_file            alpha-gmo.cif
_cod_data_source_block           findsym-output
_cod_depositor_comments
'C4 O4 represents the number of atoms in the centered rectangular cell.'
_cod_original_cell_volume        374.2195906093
_cod_original_sg_symbol_H-M      'C 2/m 2/m 2/m'
_cod_struct_determination_method theoretical
_cod_database_code               1568391
Two-dimensional crystal phases of graphene monoxide
Radevych, Danylo; Gajdardziska-Josifovska, Marija; Weinert, Michael; Physical Review B 107 (2023) –; doi:10.1103/PhysRevB.107.054104

data_1568392
_publ_section_title
;
 Two-dimensional crystal phases of graphene monoxide
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/PhysRevB.107.054104
_journal_volume                  107
_journal_year                    2023
_chemical_formula_sum            'C6 O6'
_chemical_formula_weight         56.02
_chemical_name_common            'beta graphene monoxide (beta-GmO)'
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_space_group.reference_setting   '191:-P 6 2'
_space_group.transform_Pp_abc    a,b,c;0,0,0
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                120.0000000000
_cell_formula_units_Z            3
_cell_length_a                   5.1704993820
_cell_length_b                   5.1704993820
_cell_length_c                   25.0000000000
_cell_volume                     578.809
_journal_article_reference       054104
_cod_data_source_file            beta-gmo.cif
_cod_data_source_block           findsym-output
_cod_depositor_comments          'DOI added.'
_cod_original_cell_volume        578.8094612129
_cod_original_sg_symbol_H-M      'P 6/m 2/m 2/m'
_cod_struct_determination_method theoretical
_cod_database_code               1568392
Two-dimensional crystal phases of graphene monoxide
Radevych, Danylo; Gajdardziska-Josifovska, Marija; Weinert, Michael; Physical Review B 107 (2023) –; doi:10.1103/PhysRevB.107.054104

data_1568393
_publ_section_title
;
 Two-dimensional crystal phases of graphene monoxide
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/PhysRevB.107.054104
_journal_volume                  107
_journal_year                    2023
_chemical_formula_sum            'C4 O4'
_chemical_formula_weight         56.02
_chemical_name_common            'Pmam graphene monoxide (Pmam-GmO)'
_space_group_IT_number           51
_space_group_name_Hall           '-P 2 2a'
_space_group_name_H-M_alt        'P m a m'
_space_group.reference_setting   '051:-P 2a 2a'
_space_group.transform_Pp_abc    a,b,c;0,0,0
_symmetry_Int_Tables_number      51
_symmetry_space_group_name_H-M   'P m a m'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            2
_cell_length_a                   4.9836925490
_cell_length_b                   3.0826388530
_cell_length_c                   25.0000000000
_cell_volume                     384.073
_journal_article_reference       054104
_cod_data_source_file            pmam-gmo.cif
_cod_data_source_block           findsym-output
_cod_depositor_comments
;DOI added.

 The layer is placed in xy-plane.
;
_cod_original_cell_volume        384.0731070739
_cod_original_sg_symbol_Hall     '-P 2a 2a'
_cod_original_sg_symbol_H-M      'P 21/m 2/a 2/m'
_cod_struct_determination_method theoretical
_cod_database_code               1568393
Two-dimensional crystal phases of graphene monoxide
Radevych, Danylo; Gajdardziska-Josifovska, Marija; Weinert, Michael; Physical Review B 107 (2023) –; doi:10.1103/PhysRevB.107.054104

data_1568394
_publ_section_title
;
 Two-dimensional crystal phases of graphene monoxide
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/PhysRevB.107.054104
_journal_volume                  107
_journal_year                    2023
_chemical_formula_sum            'C12 O12'
_chemical_formula_weight         56.02
_chemical_name_common            'Cmm2 graphene monoxide (Cmm2-GmO)'
_space_group_IT_number           35
_space_group_name_Hall           'C 2 -2'
_space_group_name_H-M_alt        'C m m 2'
_space_group.reference_setting   '035:C 2 -2'
_space_group.transform_Pp_abc    a,b,c;0,0,0
_symmetry_Int_Tables_number      35
_symmetry_space_group_name_H-M   'C m m 2'
_audit_creation_method           FINDSYM
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            6
_cell_length_a                   9.38
_cell_length_b                   5.23
_cell_length_c                   25.0000000000
_cell_volume                     1226.435
_journal_article_reference       054104
_cod_data_source_file            cmm2-gmo.cif
_cod_data_source_block           findsym-output
_cod_depositor_comments          'DOI added.'
_cod_struct_determination_method theoretical
_cod_database_code               1568394
Two-dimensional crystal phases of graphene monoxide
Radevych, Danylo; Gajdardziska-Josifovska, Marija; Weinert, Michael; Physical Review B 107 (2023) –; doi:10.1103/PhysRevB.107.054104

data_1568395
_publ_section_title
;
 Two-dimensional crystal phases of graphene monoxide
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/PhysRevB.107.054104
_journal_volume                  107
_journal_year                    2023
_chemical_formula_sum            'C4 O4'
_chemical_formula_weight         56.02
_chemical_name_common            'C222 graphene monoxide (C222-GmO)'
_space_group_IT_number           21
_space_group_name_Hall           'C 2 2'
_space_group_name_H-M_alt        'C 2 2 2'
_space_group.reference_setting   '021:C 2 2'
_space_group.transform_Pp_abc    a,b,c;0,0,0
_symmetry_Int_Tables_number      21
_symmetry_space_group_name_H-M   'C 2 2 2'
_audit_creation_method           FINDSYM
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            2
_cell_length_a                   5.61
_cell_length_b                   4.20
_cell_length_c                   25.0000000000
_cell_volume                     589.050
_journal_article_reference       054104
_cod_data_source_file            c222-gmo.cif
_cod_data_source_block           findsym-output
_cod_depositor_comments          'DOI added.'
_cod_original_cell_volume        589.05
_cod_struct_determination_method theoretical
_cod_database_code               1568395
Two-dimensional crystal phases of graphene monoxide
Radevych, Danylo; Gajdardziska-Josifovska, Marija; Weinert, Michael; Physical Review B 107 (2023) –; doi:10.1103/PhysRevB.107.054104

data_1568396
_publ_section_title
;
 Two-dimensional crystal phases of graphene monoxide
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/PhysRevB.107.054104
_journal_volume                  107
_journal_year                    2023
_chemical_formula_sum            'C4 O4'
_chemical_formula_weight         56.02
_chemical_name_common            'Pman graphene monoxide (Pman-GmO)'
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ab 2'
_space_group_name_H-M_alt        'P m a n'
_space_group.reference_setting   '053:-P 2ac 2'
_space_group.transform_Pp_abc    a,b,c;0,0,0
_symmetry_Int_Tables_number      53
_symmetry_space_group_name_H-M   'P m a n'
_audit_creation_method           FINDSYM
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            2
_cell_length_a                   5.6042600000
_cell_length_b                   3.6297800000
_cell_length_c                   25.0000000000
_cell_volume                     508.556
_journal_article_reference       054104
_cod_data_source_file            pman-gmo.cif
_cod_data_source_block           findsym-output
_cod_depositor_comments
;DOI added.

 The layer is placed in xy-plane.

 Swapped b and c lattice lengths to finalize layer in xy-plane.
;
_cod_original_cell_volume        508.5557715700
_cod_original_sg_symbol_Hall     '-P 2ac 2'
_cod_original_sg_symbol_H-M      'P 2/m 21/a 2/n'
_cod_struct_determination_method theoretical
_cod_database_code               1568396
Two-dimensional crystal phases of graphene monoxide
Radevych, Danylo; Gajdardziska-Josifovska, Marija; Weinert, Michael; Physical Review B 107 (2023) –; doi:10.1103/PhysRevB.107.054104

data_1568397
_publ_section_title
;
 Two-dimensional crystal phases of graphene monoxide
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/PhysRevB.107.054104
_journal_volume                  107
_journal_year                    2023
_chemical_formula_sum            'C16 O16'
_chemical_formula_weight         56.02
_chemical_name_common            'C2/m graphene monoxide (C2/m-GmO)'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group.reference_setting   '012:-C 2y'
_space_group.transform_Pp_abc    a,b,c;0,0,0
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           FINDSYM
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            8
_cell_length_a                   5.5817969941
_cell_length_b                   11.1124903162
_cell_length_c                   25.0000000000
_cell_volume                     1550.692
_journal_article_reference       054104
_cod_data_source_file            c2m-gmo.cif
_cod_data_source_block           findsym-output
_cod_depositor_comments          'DOI added.'
_cod_original_cell_volume        1550.6916261029
_cod_struct_determination_method theoretical
_cod_database_code               1568397
Two-dimensional crystal phases of graphene monoxide
Radevych, Danylo; Gajdardziska-Josifovska, Marija; Weinert, Michael; Physical Review B 107 (2023) –; doi:10.1103/PhysRevB.107.054104

data_1568398
_publ_section_title
;
 Two-dimensional crystal phases of graphene monoxide
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_paper_doi               10.1103/PhysRevB.107.054104
_journal_volume                  107
_journal_year                    2023
_chemical_formula_sum            'C4 O4'
_chemical_formula_weight         56.02
_chemical_name_common            'Cmma graphene monoxide (Cmma-GmO)'
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_space_group.reference_setting   '067:-C 2a 2'
_space_group.transform_Pp_abc    a,b,c;0,0,0
_symmetry_Int_Tables_number      67
_symmetry_space_group_name_H-M   'C m m a'
_audit_creation_method           FINDSYM
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            2
_cell_length_a                   2.5656893686
_cell_length_b                   6.1856467207
_cell_length_c                   25.0000000000
_cell_volume                     396.761
_journal_article_reference       054104
_cod_data_source_file            cmma-gmo.cif
_cod_data_source_block           findsym-output
_cod_depositor_comments          'DOI added.'
_cod_original_cell_volume        396.7612007298
_cod_original_sg_symbol_H-M      'C 2/m 2/m 2/a'
_cod_struct_determination_method theoretical
_cod_database_code               1568398