LMucko/crystallography-open-database huggingface dataset:
Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; York, Arthur H. P.; Sturluson, Arni; Rowland, Casey A.; Yap, Glenn P. A.; Brown, Craig M.; Simon, Cory M.; Bloch, Eric D.; Journal of the American Chemical Society 141 (2019) 12128–12138; doi:10.1021/jacs.9b05872

data_4128582
_publ_section_title
;
 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/jacs.9b05872
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C71.24 H45.4 D10.4 Fe4 N3.3 O23.22'
_chemical_formula_weight         1563.54
_chemical_name_mineral           'Fe Metal Organic Framework'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   40.300(4)
_cell_length_b                   40.300(4)
_cell_length_c                   40.300(4)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    9.2(2)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3
_cell_volume                     65451(11)
_diffrn_ambient_temperature      9.2(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2775
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            294
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_cod_data_source_file            ja9b05872_si_002.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (6884 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (1497 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        65452(19)
_cod_original_formula_sum        'C71.24 H45.40 D10.40 Fe4 N3.30 O23.22'
_cod_database_code               4128582
Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; York, Arthur H. P.; Sturluson, Arni; Rowland, Casey A.; Yap, Glenn P. A.; Brown, Craig M.; Simon, Cory M.; Bloch, Eric D.; Journal of the American Chemical Society 141 (2019) 12128–12138; doi:10.1021/jacs.9b05872

data_4128583
_publ_section_title
;
 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/jacs.9b05872
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C39.13 H22.5 D19.49 Fe2 N1.65 O11.61'
_chemical_formula_weight         852.57
_chemical_name_mineral           'Fe-Me-dabco MOF w/ CD4'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   40.237(6)
_cell_length_b                   40.237(6)
_cell_length_c                   40.237(6)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    6.54(8)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3
_cell_volume                     65144(17)
_diffrn_ambient_temperature      6.54(8)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2775
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            294
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_cod_data_source_file            ja9b05872_si_003.cif
_cod_data_source_block           VESTA_phase
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (6332 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (1444 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        65140(30)
_cod_original_formula_sum        'C39.13 H22.50 D19.49 Fe2 N1.65 O11.61'
_cod_database_code               4128583
Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; York, Arthur H. P.; Sturluson, Arni; Rowland, Casey A.; Yap, Glenn P. A.; Brown, Craig M.; Simon, Cory M.; Bloch, Eric D.; Journal of the American Chemical Society 141 (2019) 12128–12138; doi:10.1021/jacs.9b05872

data_4128584
_publ_section_title
;
 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/jacs.9b05872
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C32.76 H17.52 Co2 D22.9 N1.38 O11.4'
_chemical_formula_weight         776.85
_chemical_name_mineral           'Co-Me-dabco MOF w/ CD4'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   39.850(2)
_cell_length_b                   39.850(2)
_cell_length_c                   39.850(2)
_cell_measurement_reflns_used    735
_cell_measurement_temperature    13.085(4)
_cell_measurement_theta_max      100
_cell_measurement_theta_min      3
_cell_volume                     63283(6)
_diffrn_ambient_temperature      13.085(4)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2775
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            735
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_cod_data_source_file            ja9b05872_si_006.cif
_cod_data_source_block           VESTA_phase
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (4427 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (1296 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        63281(12)
_cod_original_formula_sum        'C32.76 H17.52 D22.90 Co2 N1.38 O11.40'
_cod_database_code               4128584
Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; York, Arthur H. P.; Sturluson, Arni; Rowland, Casey A.; Yap, Glenn P. A.; Brown, Craig M.; Simon, Cory M.; Bloch, Eric D.; Journal of the American Chemical Society 141 (2019) 12128–12138; doi:10.1021/jacs.9b05872

data_4128585
_publ_section_title
;
 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/jacs.9b05872
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C30.07 H17.52 Co2 D12.18 N1.38 O11.4'
_chemical_formula_weight         723.04
_chemical_name_mineral           'Co-Me-dabco MOF w/ CD4'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   39.860(3)
_cell_length_b                   39.860(3)
_cell_length_c                   39.860(3)
_cell_measurement_reflns_used    735
_cell_measurement_temperature    13.10(2)
_cell_measurement_theta_max      100
_cell_measurement_theta_min      3
_cell_volume                     63330(8)
_diffrn_ambient_temperature      13.10(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2775
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            735
_exptl_crystal_density_diffrn    0.910
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_cod_data_source_file            ja9b05872_si_007.cif
_cod_data_source_block           VESTA_phase
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (4391 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (1296 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        63329(14)
_cod_original_formula_sum        'C30.07 H17.52 D12.18 Co2 N1.38 O11.40'
_cod_database_code               4128585
Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; York, Arthur H. P.; Sturluson, Arni; Rowland, Casey A.; Yap, Glenn P. A.; Brown, Craig M.; Simon, Cory M.; Bloch, Eric D.; Journal of the American Chemical Society 141 (2019) 12128–12138; doi:10.1021/jacs.9b05872

data_4128586
_publ_section_title
;
 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/jacs.9b05872
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C36.89 H22.5 D10.52 Fe2 N1.65 O11.61'
_chemical_formula_weight         807.58
_chemical_name_mineral           'Fe-Me-dabco MOF w/ CD4'
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   40.233(6)
_cell_length_b                   40.233(6)
_cell_length_c                   40.233(6)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    6.46(5)
_cell_measurement_theta_max      65
_cell_measurement_theta_min      3
_cell_volume                     65125(17)
_diffrn_ambient_temperature      6.46(5)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2775
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            294
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_cod_data_source_file            ja9b05872_si_004.cif
_cod_data_source_block           VESTA_phase
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (6332 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (1446 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        65130(30)
_cod_original_formula_sum        'C36.89 H22.50 D10.52 Fe2 N1.65 O11.61'
_cod_database_code               4128586
Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; York, Arthur H. P.; Sturluson, Arni; Rowland, Casey A.; Yap, Glenn P. A.; Brown, Craig M.; Simon, Cory M.; Bloch, Eric D.; Journal of the American Chemical Society 141 (2019) 12128–12138; doi:10.1021/jacs.9b05872

data_4128587
_publ_section_title
;
 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/jacs.9b05872
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C28.19 H19.74 Co2 D9.07 N1.38 O10.65'
_chemical_formula_weight         684.23
_chemical_name_mineral           Co-Me-dabco
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   39.857(2)
_cell_length_b                   39.857(2)
_cell_length_c                   39.857(2)
_cell_measurement_reflns_used    735
_cell_measurement_temperature    13.14(4)
_cell_measurement_theta_max      100
_cell_measurement_theta_min      3
_cell_volume                     63316(6)
_diffrn_ambient_temperature      13.14(4)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'BT1 NCNR'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.2775
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            735
_exptl_crystal_density_diffrn    0.861
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_restraints     0
_cod_data_source_file            ja9b05872_si_005.cif
_cod_data_source_block           VESTA_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (6502 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (1435 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        63314(11)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_original_formula_sum        'C28.19 H19.74 D9.07 Co2 N1.38 O10.65'
_cod_database_code               4128587
Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature Space.
Widmer, Remo N.; Lampronti, Giulio I.; Chibani, Siwar; Wilson, Craig W.; Anzellini, Simone; Farsang, Stefan; Kleppe, Annette K.; Casati, Nicola P. M.; MacLeod, Simon G.; Redfern, Simon A. T.; Coudert, François-Xavier; Bennett, Thomas D.; Journal of the American Chemical Society 141 (2019) 9330–9337; doi:10.1021/jacs.9b03234

data_4128747
_publ_section_title
;
 Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature
 Space.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9330
_journal_page_last               9337
_journal_paper_doi               10.1021/jacs.9b03234
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'Zn N4 C6 H6'
_chemical_formula_structural     'Zn (N2 C3 H3)2'
_chemical_formula_sum            'C6 H6 N4 Zn'
_chemical_formula_weight         199.53
_chemical_name_common            ZIF-4-hPT-II
_chemical_name_systematic
'catena-(tetrakis(&#x00CE;&#x00BC;2-Imidazolato-N,N')-di-zinc(ii) clathrate)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.49627
_cell_length_b                   9.884103
_cell_length_c                   9.164619
_cell_measurement_temperature    563
_cell_volume                     1222.547
_computing_cell_refinement       'Topas Academic V6'
_computing_data_reduction        Dawn
_computing_structure_refinement  'Topas Academic V6'
_computing_structure_solution    'Topas Academic V6'
_diffrn_ambient_pressure         810000
_diffrn_ambient_temperature      563
_diffrn_measurement_device_type  'Diamond Light Source, Beamline I15'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4246
_exptl_absorpt_coefficient_mu    0.7153
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.168
_pd_block_id                     ZIF-4-hPT-II
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        7.5
_pd_meas_2theta_range_min        3.5
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_pref_orient_corr     'Spherical harmonics'
_pd_proc_ls_profile_function     'TCHZ  '
_pd_proc_ls_prof_wR_factor       0.518
_refine_ls_goodness_of_fit_all   0.0832
_refine_ls_number_parameters     36
_refine_ls_R_factor_all          0.046
_cod_data_source_file            ja9b03234_si_009.cif
_cod_data_source_block           ZIF-4-hPT-II
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'Zn N4 C6 H6'
_cod_database_code               4128747