LMucko/crystallography-open-database huggingface dataset:
Synthesis, Characterization and Structure of a New mu-Acetato-di-mu-hydroxo Bridged Chromium(III) Complex with a Sexidentate Binucleating Pyridylamine Ligand
Toftlund, Hans; Simonsen, Ole; Pedersen, Erik; Acta Chemica Scandinavica 44 (1990) 676–682; doi:10.3891/acta.chem.scand.44-0676

data_1559717
_publ_section_title
;
 Synthesis, Characterization and Structure of a New
 mu-Acetato-di-mu-hydroxo Bridged Chromium(III) Complex with a Sexidentate
 Binucleating Pyridylamine Ligand
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              676
_journal_page_last               682
_journal_paper_doi               10.3891/acta.chem.scand.44-0676
_journal_volume                  44
_journal_year                    1990
_chemical_formula_moiety         'C28 H33 Cr2 N6 O4, 3(Cl O4)'
_chemical_formula_sum            'C28 H33 Cl3 Cr2 N6 O16'
_chemical_formula_weight         919.96
_chemical_name_common
;
mu-acetato-di-mu-hydroxo-mu-{N,N,N',N'-tetrakis(2-pyridylmethyl)-1,2-
ethanediamine}dichromium-(III) perchlorate.
;
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.39(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.175(3)
_cell_length_b                   16.503(3)
_cell_length_c                   15.020(3)
_cell_volume                     3730.3(13)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.861
_exptl_crystal_density_diffrn    1.638
_refine_ls_goodness_of_fit_ref   2.73
_refine_ls_number_reflns         5566
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_gt          0.082
_cod_data_source_file            Acta-Chem-Scand-1990-44-676.cif
_cod_data_source_block           1
_cod_depositor_comments
;
There is an obvious problem on the C43 coordinates
y = 0.2889(5)  changed into    0.3889(5) (guessed...)
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559717
Enhanced proton conductivity in a flexible metal-organic framework promoted by single-crystal-to-single-crystal transformation.
Chen, Xi; Zhang, Zhongyue; Chen, Jin; Sapchenko, Sergei; Han, Xue; da-Silva, Ivan; Li, Ming; Vitorica-Yrezabal, Inigo J; Whitehead, George; Tang, Chiu C.; Awaga, Kunio; Yang, Sihai; Schröder, Martin; Chemical communications (Cambridge, England) 57 (2021) 65–68; doi:10.1039/d0cc05270a

data_7127529
_publ_section_title
;
 Enhanced proton conductivity in a flexible metal-organic framework
 promoted by single-crystal-to-single-crystal transformation.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              65
_journal_page_last               68
_journal_paper_doi               10.1039/d0cc05270a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C8 H3 O4 Pb'
_chemical_formula_sum            'C8 H3 O4 Pb'
_chemical_formula_weight         370.30
_chemical_name_mineral           Pb_based_MOF
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2020-07-23 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.995(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3908(7)
_cell_length_b                   18.8473(8)
_cell_length_c                   4.6739(3)
_cell_measurement_temperature    298
_cell_volume                     723.55(9)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Diamond I11 Powder Diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.824869
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    3.39939
_pd_meas_scan_method             continuous
_pd_proc_ls_prof_R_factor        1.33439581
_pd_proc_ls_prof_wR_expected     1.14771012
_pd_proc_ls_prof_wR_factor       1.78731384
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.55728682
_refine_ls_R_factor_all          0.775186427
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d0cc05270a2.cif
_cod_data_source_block           Pb_based_MOF
_cod_depositor_comments
'Adding full bibliography for 7127527--7127529.cif.'
_cod_original_cell_volume        723.55(8)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7127529
Daniel Kratzert; To be published in unknown  () –; doi:

data_3000282
_journal_name_full               'To be published in unknown'
_chemical_formula_sum            'C27 H31 F6 N2 P'
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.153(2)
_cell_angle_gamma                90
_cell_length_a                   12.4822(9)
_cell_length_b                   18.8248(12)
_cell_length_c                   12.0756(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2501.8(3)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1344
_cod_database_code               3000282
_cod_hold_until_date             2021-11-11
<i>In situ</i> synchrotron radiation investigation of V<sub>2</sub>O<sub>5</sub>-Nb<sub>2</sub>O<sub>5</sub> metastable compounds: transformational kinetics at high temperatures with a new structural solution for the orthorhombic V<sub>4</sub>Nb<sub>20</sub>O<sub>60</sub> phase.
Caggiu, Laura; Iacomini, Antonio; Pistidda, Claudio; Farina, Valeria; Senes, Nina; Cao, Hujun; Gavini, Elisabetta; Mulas, Gabriele; Garroni, Sebastiano; Enzo, Stefano; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17584–17593; doi:10.1039/d0dt03426f

data_7706030
_publ_section_title
;
 <i>In situ</i> synchrotron radiation investigation of
 V<sub>2</sub>O<sub>5</sub>-Nb<sub>2</sub>O<sub>5</sub> metastable
 compounds: transformational kinetics at high temperatures with a new
 structural solution for the orthorhombic
 V<sub>4</sub>Nb<sub>20</sub>O<sub>60</sub> phase.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17584
_journal_page_last               17593
_journal_paper_doi               10.1039/d0dt03426f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'Ph as e kn n ow un'
_chemical_name_common            'O60 Nb20 V4'
_chemical_name_mineral           Unknown
_chemical_name_systematic        Unknown
_space_group_IT_number           38
_space_group_name_Hall           'A 2 -2'
_space_group_name_H-M_alt        'A m m 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A m m 2'
_audit_creation_date             'Fri Sep 25 12:09:19 CEST 2020'
_audit_creation_method           'Maud, version 2.84'
_audit_update_record             'Fri Sep 25 12:10:48 CEST 2020'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            1
_cell_length_a                   3.9780
_cell_length_b                   17.4010
_cell_length_c                   17.7420
_cell_volume                     1228.122
_computing_structure_refinement  'Maud, version 2.84'
_refine_ls_d_res_high            5000
_refine_ls_d_res_low             0
_refine_ls_goodness_of_fit_all   0.052417077
_refine_ls_R_factor_all          514.7871
_refine_ls_wR_factor_all         1034.876
_reflns_d_resolution_high        50
_reflns_d_resolution_low         0.7
_cod_data_source_file            d0dt03426f2.cif
_cod_data_source_block           O60Nb20V4
_cod_depositor_comments          'Adding full bibliography for 7706030.cif.'
_cod_original_sg_symbol_H-M      Amm2
_cod_original_formula_sum        'Phase unknown'
_cod_database_code               7706030
_maud_sg_centering_type          P
Valence-Dependent Electrical Conductivity in a 3D Tetrahydroxyquinone-Based Metal-Organic Framework.
Chen, Gan; Gee, Leland B.; Xu, Wenqian; Zhu, Yanbing; Lezama-Pacheco, Juan S; Huang, Zhehao; Li, Zongqi; Babicz, Jr, Jeffrey T; Choudhury, Snehashis; Chang, Ting-Hsiang; Reed, Evan; Solomon, Edward I.; Bao, Zhenan; Journal of the American Chemical Society 142 (2020) 21243–21248; doi:10.1021/jacs.0c09379

data_4135394
_publ_section_title
;
 Valence-Dependent Electrical Conductivity in a 3D
 Tetrahydroxyquinone-Based Metal-Organic Framework.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21243
_journal_page_last               21248
_journal_paper_doi               10.1021/jacs.0c09379
_journal_volume                  142
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C18 Fe4 O24'
_chemical_formula_weight         823.558
_chemical_name_common            Fe-THQ
_chemical_name_systematic        Fe-THQ
_space_group_crystal_system      cubic
_space_group_IT_number           200
_space_group_name_Hall           '-P 2 2 3'
_space_group_name_H-M_alt        'P m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5457(2)
_cell_length_b                   10.5457(2)
_cell_length_c                   10.5457(2)
_cell_measurement_temperature    298
_cell_volume                     1172.81(4)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Synchrotron mono-beam'
_diffrn_radiation_wavelength     0.44811
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_exptl_crystal_description       powder
_pd_proc_ls_prof_R_factor        0.0256
_pd_proc_ls_prof_wR_factor       0.0319
_refine_ls_goodness_of_fit_all   4.485
_refine_ls_R_Fsqd_factor         0.0695
_reflns_d_resolution_high        0.834
_reflns_d_resolution_low         10.546
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_total             444
_cod_data_source_file            ja0c09379_si_002.cif
_cod_data_source_block           FeTHQ_FC_d350_3sb-00000
_cod_depositor_comments          'Adding full bibliography for 4135394.cif.'
_cod_original_cell_volume        1172.80(7)
_cod_database_code               4135394
[<i>n</i>]Helicene Diimides (<i>n</i> = 5, 6, and 7): Through-Bond versus Through-Space Conjugation.
Saal, Fridolin; Zhang, Fangyuan; Holzapfel, Marco; Stolte, Matthias; Michail, Evripidis; Moos, Michael; Schmiedel, Alexander; Krause, Ana-Maria; Lambert, Christoph; Würthner, Frank; Ravat, Prince; Journal of the American Chemical Society 142 (2020) 21298–21303; doi:10.1021/jacs.0c11053

data_4135403
_publ_section_title
;
 [<i>n</i>]Helicene Diimides (<i>n</i> = 5, 6, and 7): Through-Bond versus
 Through-Space Conjugation.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21298
_journal_page_last               21303
_journal_paper_doi               10.1021/jacs.0c11053
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C38 H34 Cl6 N2 O6'
_chemical_formula_weight         827.370
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2020-06-23
_audit_creation_method           SHELXL-2018/3
_audit_update_record             2020-06-23
_cell_angle_alpha                94.218(7)
_cell_angle_beta                 105.721(7)
_cell_angle_gamma                114.863(5)
_cell_formula_units_Z            2
_cell_length_a                   11.6432(11)
_cell_length_b                   12.2106(10)
_cell_length_c                   15.1043(16)
_cell_volume                     1831.8(3)
_refine_ls_R_factor_all          0.055
_cod_data_source_file            ja0c11053_si_003.cif
_cod_data_source_block           S_HDI_a
_cod_depositor_comments
'Adding full bibliography for 4135403--4135404.cif.'
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4135403
Rodriguez-Arevalo, Sergio; Pujol, Eugenia; Abas, Sonia; Galdeano, Carles; Escolano, Carmen; Santiago; To be published in Molecules  () –; doi:

data_3000283
_journal_name_full               'To be published in Molecules'
_chemical_formula_sum            'C18 H27 N O2'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.1371(2)
_cell_length_b                   10.3821(3)
_cell_length_c                   17.4893(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1659.07(7)
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0734
_cod_database_code               3000283
_cod_hold_until_date             2021-05-25
CO2 distribution in CO2-rich melanophlogite from Fortunillo, Tuscany, Italy
Kanzaki, M.; Journal of Mineralogical and Petrological Sciences 115 (2020) 471–478; doi:10.2465/jmps.200611

data_1559871
_publ_section_title
;
 CO2 distribution in CO2-rich melanophlogite from Fortunillo, Tuscany,
 Italy
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              471
_journal_page_last               478
_journal_paper_doi               10.2465/jmps.200611
_journal_volume                  115
_journal_year                    2020
_chemical_formula_sum            'C8 O108 Si46'
_chemical_name_common            'CO2-rich melanophlogite'
_chemical_name_mineral           'CO2-rich melanophlogite'
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   13.3890(4)
_cell_length_b                   13.3890(4)
_cell_length_c                   13.3890(4)
_cell_volume                     2400.18(12)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CO2-melano-no-heat.cif
_cod_data_source_block           CO2-melano-no-heated
_cod_original_cell_volume        2400.183350
_cod_original_formula_sum        'Si46 O108 C8'
_cod_database_code               1559871
CO2 distribution in CO2-rich melanophlogite from Fortunillo, Tuscany, Italy : treated at 500 C
Kanzaki, M.; Journal of Mineralogical and Petrological Sciences 115 (2020) 471–478; doi:10.2465/jmps.200611

data_1559872
_publ_section_title
;
 CO2 distribution in CO2-rich melanophlogite from Fortunillo, Tuscany,
 Italy : treated at 500 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              471
_journal_page_last               478
_journal_paper_doi               10.2465/jmps.200611
_journal_volume                  115
_journal_year                    2020
_chemical_formula_sum            'C8 O108 Si46'
_chemical_name_common
'CO2-rich melanophlogite treated at 500 C 5 min'
_chemical_name_mineral
'CO2-rich melanophlogite treated at 500 C 5 min'
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   13.3849(3)
_cell_length_b                   13.3849(3)
_cell_length_c                   13.3849(3)
_cell_volume                     2397.98(9)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CO2-melano-500C.cif
_cod_data_source_block           CO2-melano-500C-heated
_cod_original_cell_volume        2397.979095
_cod_original_formula_sum        'Si46 O108 C8'
_cod_database_code               1559872
CO2 distribution in CO2-rich melanophlogite from Fortunillo, Tuscany, Italy : treated at 1000 C
Kanzaki, M.; Journal of Mineralogical and Petrological Sciences 115 (2020) 471–478; doi:10.2465/jmps.200611

data_1559873
_publ_section_title
;
 CO2 distribution in CO2-rich melanophlogite from Fortunillo, Tuscany,
 Italy : treated at 1000 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              471
_journal_page_last               478
_journal_paper_doi               10.2465/jmps.200611
_journal_volume                  115
_journal_year                    2020
_chemical_formula_sum            'O108 Si46'
_chemical_name_common
'CO2-rich melanophlogite treated at 1000 C 24H'
_chemical_name_mineral
'CO2-rich melanophlogite treated at 1000 C 24H'
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            1
_cell_length_a                   13.3619(4)
_cell_length_b                   13.3619(4)
_cell_length_c                   13.3619(4)
_cell_volume                     2385.64(12)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CO2-melano-1000C.cif
_cod_data_source_block           CO2-melano-500C-heated
_cod_original_cell_volume        2385.63859
_cod_original_formula_sum        'Si46 O108'
_cod_database_code               1559873
Interplay between Intrinsic Thermal Stability and Expansion Properties of Functionalized UiO-67 Metal‒Organic Frameworks
Goodenough, Isabella; Devulapalli, Venkata Swaroopa Datta; Xu, Wenqian; Boyanich, Mikaela C.; Luo, Tian-Yi; De Souza, Mattheus; Richard, Mélissandre; Rosi, Nathaniel L.; Borguet, Eric; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c03889

data_4003847
_publ_section_title
;
 Interplay between Intrinsic Thermal Stability and Expansion Properties of
 Functionalized UiO-67 Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03889
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_sum            'C81.48 H50.56 O36.16 Zr6'
_chemical_formula_weight         2155.52
_chemical_name_common            UiO-67
_chemical_name_systematic
'Zr(IV) biphenyl dicarboxylate metal-organic framework'
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.85534(17)
_cell_length_b                   26.85534(17)
_cell_length_c                   26.85534(17)
_cell_measurement_temperature    90
_cell_volume                     19368.3(2)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      90
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.35364
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_exptl_crystal_description       powder
_exptl_crystal_preparation
'powder loaded in a quartz capillary, measured under vacuum'
_exptl_crystal_thermal_history
'activated at 473 K for 10 min, and cooled to 90 K'
_pd_proc_ls_prof_R_factor        0.0164
_pd_proc_ls_prof_wR_factor       0.0260
_refine_ls_goodness_of_fit_all   5.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_R_I_factor            0.0316
_reflns_d_resolution_high        0.736
_reflns_d_resolution_low         15.505
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_total             1391
_cod_data_source_file            cm0c03889_si_002.cif
_cod_data_source_block           UiO67-2_90to480Ka_90K_d400-00000-sub0_9qtz
_cod_original_cell_volume        19368.3(4)
_cod_database_code               4003847