LMucko/crystallography-open-database huggingface dataset:
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570658
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn5
_chemical_formula_sum            'O4 S3'
_space_group_IT_number           47
_space_group_name_Hall           '-P 2 2'
_space_group_name_H-M_alt        'P m m m'
_symmetry_Int_Tables_number      47
_symmetry_space_group_name_H-M   'P m m m'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2785
_cell_length_b                   5.2785
_cell_length_c                   5.2785
_cell_volume                     147.073
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           5-TOPOS_icn5
_cod_original_cell_volume        147.0725
_cod_database_code               1570658
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570659
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn6
_chemical_formula_sum            'O3 S4'
_space_group_IT_number           132
_space_group_name_Hall           '-P 4c 2c'
_space_group_name_H-M_alt        'P 42/m c m'
_symmetry_Int_Tables_number      132
_symmetry_space_group_name_H-M   'P 42/m c m'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.45007
_cell_length_b                   2.45007
_cell_length_c                   4.89666
_cell_volume                     29.394
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           6-TOPOS_icn6
_cod_original_cell_volume        29.39388
_cod_database_code               1570659
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570660
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn7
_chemical_formula_sum            'C3 N O'
_space_group_IT_number           199
_space_group_name_Hall           'I 2b 2c 3'
_space_group_name_H-M_alt        'I 21 3'
_symmetry_Int_Tables_number      199
_symmetry_space_group_name_H-M   'I 21 3'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.60193
_cell_length_b                   4.60193
_cell_length_c                   4.60193
_cell_volume                     97.459
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           7-TOPOS_icn7
_cod_original_cell_volume        97.45858
_cod_database_code               1570660
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570661
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn8
_chemical_formula_sum            'C2 O'
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_Int_Tables_number      180
_symmetry_space_group_name_H-M   'P 62 2 2'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   1.89375
_cell_length_b                   1.89375
_cell_length_c                   3.44983
_cell_volume                     10.715
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           8-TOPOS_icn8
_cod_original_cell_volume        10.71454
_cod_database_code               1570661
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570662
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn9
_chemical_formula_sum            C
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_Int_Tables_number      220
_symmetry_space_group_name_H-M   'I -4 3 d'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            36
_cell_length_a                   3.57923
_cell_length_b                   3.57923
_cell_length_c                   3.57923
_cell_volume                     45.853
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           9-TOPOS_icn9
_cod_original_cell_volume        45.85312
_cod_database_code               1570662
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570663
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn10
_chemical_formula_sum            'C2 O'
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   5.50285
_cell_length_b                   5.50285
_cell_length_c                   4.08619
_cell_volume                     107.158
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           10-TOPOS_icn10
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               1570663
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570664
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn11
_chemical_formula_sum            C
_space_group_IT_number           181
_space_group_name_Hall           'P 64 2 (0 0 2)'
_space_group_name_H-M_alt        'P 64 2 2'
_symmetry_Int_Tables_number      181
_symmetry_space_group_name_H-M   'P 64 2 2'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   1.89375
_cell_length_b                   1.89375
_cell_length_c                   3.44983
_cell_volume                     10.715
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           11-TOPOS_icn11
_cod_original_cell_volume        10.71454
_cod_database_code               1570664
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570665
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn12
_chemical_formula_sum            'C2 O'
_space_group_IT_number           214
_space_group_name_Hall           'I 4bd 2c 3'
_space_group_name_H-M_alt        'I 41 3 2'
_symmetry_Int_Tables_number      214
_symmetry_space_group_name_H-M   'I 41 3 2'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   4.74478
_cell_length_b                   4.74478
_cell_length_c                   4.74478
_cell_volume                     106.819
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           12-TOPOS_icn12
_cod_original_cell_volume        106.8189
_cod_database_code               1570665
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570666
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn13
_chemical_formula_sum            'C3 O'
_space_group_IT_number           201
_space_group_name_Hall           '-P 2ab 2bc 3'
_space_group_name_H-M_alt        'P n -3 :2'
_symmetry_Int_Tables_number      201
_symmetry_space_group_name_H-M   'P n -3 :2'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.776
_cell_length_b                   2.776
_cell_length_c                   2.776
_cell_volume                     21.392
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           13-TOPOS_icn13
_cod_original_cell_volume        21.39235
_cod_original_sg_symbol_H-M      'P n -3'
_cod_database_code               1570666
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570667
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn14
_chemical_formula_sum            'C3 O'
_space_group_IT_number           134
_space_group_name_Hall           '-P 4ac 2bc'
_space_group_name_H-M_alt        'P 42/n n m :2'
_symmetry_Int_Tables_number      134
_symmetry_space_group_name_H-M   'P 42/n n m :2'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.54838
_cell_length_b                   2.54838
_cell_length_c                   3.73553
_cell_volume                     24.259
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           14-TOPOS_icn14
_cod_original_cell_volume        24.25943
_cod_original_sg_symbol_H-M      'P 42/n n m'
_cod_database_code               1570667
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570668
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn15
_chemical_formula_sum            'C3 O'
_space_group_IT_number           134
_space_group_name_Hall           '-P 4ac 2bc'
_space_group_name_H-M_alt        'P 42/n n m :2'
_symmetry_Int_Tables_number      134
_symmetry_space_group_name_H-M   'P 42/n n m :2'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.77588
_cell_length_b                   2.77588
_cell_length_c                   2.77623
_cell_volume                     21.392
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           15-TOPOS_icn15
_cod_original_cell_volume        21.39227
_cod_original_sg_symbol_H-M      'P 42/n n m'
_cod_database_code               1570668
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570669
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn16
_chemical_formula_sum            'C3 O'
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_H-M   'I a -3'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   4.43069
_cell_length_b                   4.43069
_cell_length_c                   4.43069
_cell_volume                     86.979
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           16-TOPOS_icn16
_cod_original_cell_volume        86.97893
_cod_database_code               1570669
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570670
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn17
_chemical_formula_sum            'C3 O'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_Int_Tables_number      230
_symmetry_space_group_name_H-M   'I a -3 d'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   4.43066
_cell_length_b                   4.43066
_cell_length_c                   4.43066
_cell_volume                     86.977
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           17-TOPOS_icn17
_cod_original_cell_volume        86.97716
_cod_database_code               1570670
_cod_structure_determination_method theoretical
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel; Chemical science 14 (2023) 12984–12994; doi:10.1039/d3sc04406h

data_1570671
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn18
_chemical_formula_sum            'C3 O'
_space_group_IT_number           214
_space_group_name_Hall           'I 4bd 2c 3'
_space_group_name_H-M_alt        'I 41 3 2'
_symmetry_Int_Tables_number      214
_symmetry_space_group_name_H-M   'I 41 3 2'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   4.2197
_cell_length_b                   4.2197
_cell_length_c                   4.2197
_cell_volume                     75.135
_refine_ls_R_factor_all          0
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