LMucko/crystallography-open-database huggingface dataset:
Mark Paskevicius; To be published  () –; doi:

data_3000468
_journal_name_full               'To be published'
_chemical_formula_sum            'B12 H11 N Na'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   7.19271(11)
_cell_length_b                   9.91793(16)
_cell_length_c                   14.55046(20)
_cell_measurement_temperature    353
_cell_volume                     1037.98(3)
_diffrn_radiation_type           synchrotron
_refine_ls_R_I_factor            21.4923
_cod_database_code               3000468
_cod_hold_until_date             2024-05-12
Crystal structure of (6E)-2-[(ortho-hydroxy)benzylidene]-1-[4,5-dihydro- 5-(ortho-hydroxy-phenyl)-1,3,4-thiadiazo-2-yl-4-isoproylidenonium]- hydrazine chloride, C18H19ClN4O2S
Schmitt, Bonell; Gerber, Thomas I. A.; Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 69–70; doi:10.1515/ncrs-2014-0229

data_8107720
_publ_section_title
;
 Crystal structure of (6E)-2-[(ortho-hydroxy)benzylidene]-1-[4,5-dihydro-
 5-(ortho-hydroxy-phenyl)-1,3,4-thiadiazo-2-yl-4-isoproylidenonium]-
 hydrazine chloride, C18H19ClN4O2S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_page_last               70
_journal_paper_doi               10.1515/ncrs-2014-0229
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C18 H19 Cl N4 O2 S'
_chemical_formula_weight         390.886
_chemical_name_common
;
(6E)-2-[(ortho-hydroxy)benzylidene]-1-[4,5-dihydro-
5-(ortho-hydroxy-phenyl)-1,3,4-thiadiazo-2-yl-4-isoproylidenonium]-
hydrazine chloride
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.986(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.771(4)
_cell_length_b                   11.101(3)
_cell_length_c                   22.072(6)
_cell_volume                     3780.0(17)
_diffrn_ambient_temperature      200
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.333
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1632
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3498
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_gt          0.1538
_cod_data_source_file            Z-2015-069.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               8107720
Crystal structure of α-(4-(hydroxyimino)-2,5-dichloro-2,5-cyclohexadien- 1-ylidene)-benzeneacetonitrile, C14H8Cl2N2O
Hong, Zhi; Chen, Guang; Jiang, Hua-Jiang; Chen, Ren-Er; Su, Wei-Ke; Zeitschrift für Kristallographie - New Crystal Structures 230 (2015) 71–72; doi:10.1515/ncrs-2014-9033

data_8107721
_publ_section_title
;
 Crystal structure of \a-(4-(hydroxyimino)-2,5-dichloro-2,5-cyclohexadien-
 1-ylidene)-benzeneacetonitrile, C14H8Cl2N2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              71
_journal_page_last               72
_journal_paper_doi               10.1515/ncrs-2014-9033
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'C14 H8 Cl2 N2 O'
_chemical_formula_weight         291.12
_chemical_name_common
;
alpha-(4-(hydroxyimino)-2,5-dichloro-2,5-cyclohexadien-
1-ylidene)-benzeneacetonitrile
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 106.875(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.692(4)
_cell_length_b                   5.8557(13)
_cell_length_c                   12.575(3)
_cell_volume                     1317.1(5)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.484
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             592
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2175
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_gt          0.1127
_cod_data_source_file            Z-2015-071.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107721
Structure refinement and random error analysis for strontium `chlorapatite', Sr5(PO4)3Cl
Sudarsanan, K.; Young, R. A.; Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry 30 (1974) 1381–1386; doi:10.1107/S0567740874004936

data_2022993
_publ_section_title
;
 Structure refinement and random error analysis for strontium
 `chlorapatite', Sr5(PO4)3Cl
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry'
_journal_page_first              1381
_journal_page_last               1386
_journal_paper_doi               10.1107/S0567740874004936
_journal_volume                  30
_journal_year                    1974
_chemical_formula_structural     'Sr5 (P O4)3 Cl'
_chemical_formula_sum            'Cl O12 P3 Sr5'
_chemical_name_common            'Strontium chloro apatite'
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   9.8590(10)
_cell_length_b                   9.8590(10)
_cell_length_c                   7.206(2)
_cell_volume                     606.58(19)
_cod_data_source_file            structure.cif
_cod_data_source_block           global
_cod_original_cell_volume        606.583555
_cod_original_formula_sum        'Sr5 P3 O12 Cl'
_cod_database_code               2022993
Synthesis and structure of a new halophosphate Sr 3 P 3 O 10 Cl with the flexible [P 3 O 10 ] 5− anions
Gao, Jianhua; Liu, Xi; Song, Limei; Sha, Xunshan; Zhao, Pan; Guo, Ping; Solid State Sciences 55 (2016) 159–163; doi:10.1016/j.solidstatesciences.2016.03.008

data_1570600
_publ_section_title
;
 Synthesis and structure of a new halophosphate Sr 3 P 3 O 10 Cl with the
 flexible [P 3 O 10 ] 5&#x2212; anions
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              159
_journal_page_last               163
_journal_paper_doi               10.1016/j.solidstatesciences.2016.03.008
_journal_volume                  55
_journal_year                    2016
_chemical_formula_structural     'Sr3 (P3 O10) Cl'
_chemical_formula_sum            'Cl O10 P3 Sr3'
_chemical_name_common            'Strontium triphosphate(V) chloride'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   10.617(2)
_cell_length_b                   10.736(2)
_cell_length_c                   8.7354(17)
_cell_volume                     995.7(3)
_cod_data_source_file            structure.cif
_cod_data_source_block           global
_cod_original_cell_volume        995.696805
_cod_database_code               1570600
New heterometallic Co/Zn, Ag/Co, and Ag/Zn imidazolates: structural characterization and catalytic activity in the oxidation of organic compounds.
Lopresti, Mattia; Kurowski, Łukasz; Palin, Luca; Milanesio, Marco; Siedzielnik, Magdalena; Gutmańska, Karolina; Dobrenko, Adriana; Klimczuk, Tomasz; Pawelczyk, Ewelina; Dołęga, Anna; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2833–2847; doi:10.1039/d3dt03211f

data_7714867
_publ_section_title
;
 New heterometallic Co/Zn, Ag/Co, and Ag/Zn imidazolates: structural
 characterization and catalytic activity in the oxidation of organic
 compounds.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2833
_journal_page_last               2847
_journal_paper_doi               10.1039/d3dt03211f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H12 Ag2 N8 Zn'
_chemical_formula_sum            'C12 H12 Ag2 N8 Zn'
_chemical_formula_weight         549.43
_chemical_name_common            Zinc-Silver(Imidazol)
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3668(3)
_cell_length_b                   11.3668(3)
_cell_length_c                   6.27238(2)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    298
_cell_measurement_theta_max      60
_cell_measurement_theta_min      0.5
_cell_volume                     810.42(3)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_reflns_number            63
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'fine-focus sealed tube'
_exptl_crystal_colour            white
_exptl_crystal_description       'irregular powder'
_exptl_crystal_recrystallization_method 'Precipitation of synthesis product'
_cod_data_source_file            d3dt03211f2.cif
_cod_data_source_block           Ag3ZnImfinal
_cod_depositor_comments
'Adding full bibliography for 7714867--7714869.cif.'
_cod_original_cell_volume        810.42(4)
_cod_database_code               7714867
New heterometallic Co/Zn, Ag/Co, and Ag/Zn imidazolates: structural characterization and catalytic activity in the oxidation of organic compounds.
Lopresti, Mattia; Kurowski, Łukasz; Palin, Luca; Milanesio, Marco; Siedzielnik, Magdalena; Gutmańska, Karolina; Dobrenko, Adriana; Klimczuk, Tomasz; Pawelczyk, Ewelina; Dołęga, Anna; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2833–2847; doi:10.1039/d3dt03211f

data_7714868
_publ_section_title
;
 New heterometallic Co/Zn, Ag/Co, and Ag/Zn imidazolates: structural
 characterization and catalytic activity in the oxidation of organic
 compounds.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2833
_journal_page_last               2847
_journal_paper_doi               10.1039/d3dt03211f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H12 Ag2 Co N8'
_chemical_formula_sum            'C12 H12 Ag2 Co N8'
_chemical_formula_weight         542.97
_chemical_name_common            Cobalt-Silver(Imidazol)
_chemical_name_systematic        Cobalt-Silver(Imidazol)
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3300(4)
_cell_length_b                   11.3300(4)
_cell_length_c                   6.2085(2)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    298
_cell_measurement_theta_max      120
_cell_measurement_theta_min      1
_cell_volume                     796.98(5)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'fine-focus sealed tube'
_exptl_crystal_colour            purple
_exptl_crystal_description       'irregular powder'
_exptl_crystal_recrystallization_method 'Precipitation of synthesis product'
_cod_data_source_file            d3dt03211f2.cif
_cod_data_source_block           AgCoImfinal
_cod_depositor_comments
'Adding full bibliography for 7714867--7714869.cif.'
_cod_original_cell_volume        796.99(6)
_cod_database_code               7714868
New heterometallic Co/Zn, Ag/Co, and Ag/Zn imidazolates: structural characterization and catalytic activity in the oxidation of organic compounds.
Lopresti, Mattia; Kurowski, Łukasz; Palin, Luca; Milanesio, Marco; Siedzielnik, Magdalena; Gutmańska, Karolina; Dobrenko, Adriana; Klimczuk, Tomasz; Pawelczyk, Ewelina; Dołęga, Anna; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2833–2847; doi:10.1039/d3dt03211f

data_7714869
_publ_section_title
;
 New heterometallic Co/Zn, Ag/Co, and Ag/Zn imidazolates: structural
 characterization and catalytic activity in the oxidation of organic
 compounds.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2833
_journal_page_last               2847
_journal_paper_doi               10.1039/d3dt03211f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H12 Co0.13 N8 Zn1.87'
_chemical_formula_sum            'C12 H12 Co0.13 N8 Zn1.87'
_chemical_formula_weight         398.20
_chemical_name_common            Zinc/Cobalt(Imidazol)2
_chemical_name_mineral           ??
_chemical_name_systematic        Zinc/Cobalt(Imidazol)2
_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_Hall           'I 4bw -2c'
_space_group_name_H-M_alt        'I 41 c d'
_audit_update_record
;
2023-08-09 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(8)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            16
_cell_length_a                   23.5344(1)
_cell_length_b                   23.5344(1)
_cell_length_c                   12.4751(6)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    298
_cell_measurement_theta_max      60
_cell_measurement_theta_min      0.5
_cell_volume                     6909.6(3)
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'fine-focus sealed tube'
_exptl_crystal_colour            purple
_exptl_crystal_description       parallelepiped
_exptl_crystal_recrystallization_method 'Precipitation of synthesis product'
_cod_data_source_file            d3dt03211f2.cif
_cod_data_source_block           LK08final
_cod_depositor_comments
'Adding full bibliography for 7714867--7714869.cif.'
_cod_database_code               7714869
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_1570654
_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     icn1
_chemical_formula_sum            V
_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            6
_cell_length_a                   10
_cell_length_b                   2.7732
_cell_length_c                   1.51
_cell_volume                     41.875
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           1-TOPOS_icn1
_cod_original_cell_volume        41.87532
_cod_database_code               1570654
_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_1570655
_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     icn2
_chemical_formula_sum            S
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                   3.63202
_cell_length_b                   3.32551
_cell_length_c                   2.5554
_cell_volume                     30.865
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           2-TOPOS_icn2
_cod_original_cell_volume        30.86493
_cod_database_code               1570655
_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_1570656
_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     icn3
_chemical_formula_sum            S
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                   4.20442
_cell_length_b                   3.37278
_cell_length_c                   3.16417
_cell_volume                     44.870
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           3-TOPOS_icn3
_cod_original_cell_volume        44.86978
_cod_database_code               1570656
_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_1570657
_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     icn4
_chemical_formula_sum            S
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_H-M   'R 3 2 :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                   4.2493
_cell_length_b                   4.2493
_cell_length_c                   1.73409
_cell_volume                     27.117
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           4-TOPOS_icn4
_cod_original_cell_volume        27.11671
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               1570657
_cod_structure_determination_method theoretical