Tetrazole-based porous metal-organic frameworks for selective CO<sub>2</sub> adsorption and isomerization studies.
Zhang, Rui; Meng, De-Xian; Ge, Fa-Yuan; Huang, Jv-Hua; Wang, Li-Fei; Xv, Yong-Kai; Liu, Xing-Gui; Meng, Mei-Mei; Yan, Hong; Lu, Zhen-Zhong; Zheng, He-Gen; Huang, Wei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2145–2150; doi:10.1039/c9dt04068d

data_7703287
_publ_section_title
;
 Tetrazole-based porous metal-organic frameworks for selective
 CO<sub>2</sub> adsorption and isomerization studies.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2145
_journal_page_last               2150
_journal_paper_doi               10.1039/c9dt04068d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'4(C16 H16 Cl1.25 Cu3 N12 O4), 10(C2 H3 N), 11(Cl), 8(H0.25 O0.125), 7[C2 H3 N]'
_chemical_formula_sum            'C98 H117 Cl16 Cu12 N65 O17'
_chemical_formula_weight         3807.24
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   60.7581(3)
_cell_length_b                   60.7581(3)
_cell_length_c                   60.7581(3)
_cell_measurement_reflns_used    4640
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.047
_cell_measurement_theta_min      2.22
_cell_volume                     224291.4(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            321969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.896
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    0.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron-shaped
_exptl_crystal_F_000             45984
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         8848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6307
_reflns_number_total             8848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04068d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703287--7703289.cif.'
_cod_original_cell_volume        224291(3)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7703287
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              55214
_shelx_fab_checksum              90138