Mixed-Metal Zeolitic Imidazolate Frameworks and their Selective Capture of Wet Carbon Dioxide over Methane.
Nguyen, Nhung T. T.; Lo, Tien N. H.; Kim, Jaheon; Nguyen, Huong T. D.; Le, Toan B.; Cordova, Kyle E.; Furukawa, Hiroyasu; Inorganic chemistry 55 (2016) 6201–6207; doi:10.1021/acs.inorgchem.6b00814

data_4347971
_publ_section_title
;
 Mixed-Metal Zeolitic Imidazolate Frameworks and their Selective Capture
 of Wet Carbon Dioxide over Methane.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6201
_journal_page_last               6207
_journal_paper_doi               10.1021/acs.inorgchem.6b00814
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C38 H41 Cu3 N25 Zn2, 4(C2 H3 N)'
_chemical_formula_sum            'C23 H26.5 Cu1.5 N14.5 Zn'
_chemical_formula_weight         666.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.099(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.252(5)
_cell_length_b                   13.098(3)
_cell_length_c                   20.301(7)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.96
_cell_measurement_theta_min      2.54
_cell_volume                     5644(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX 2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.733
_diffrn_reflns_theta_min         4.772
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.125
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.442
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+24.9816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4430
_reflns_number_total             5114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00814_si_004.cif
_cod_data_source_block           ZIF-203
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H26.50 Cu1.50 N14.50 Zn'
_cod_database_code               4347971
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.403
_shelx_estimated_absorpt_t_max   0.614
_shelx_res_checksum              49211
_shelx_hkl_checksum              25336