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_4347970
_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         'C33 H39 Cu3 N21 O2 Zn2, C3 H7 N O'
_chemical_formula_sum            'C18 H23 Cu1.5 N11 O1.5 Zn'
_chemical_formula_weight         578.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.35(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.946(2)
_cell_length_b                   13.302(3)
_cell_length_c                   17.777(4)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      58.56
_cell_measurement_theta_min      4.17
_cell_volume                     2794.9(10)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0845
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12386
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        59.282
_diffrn_reflns_theta_max         59.282
_diffrn_reflns_theta_min         4.167
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.129
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+6.1083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2322
_reflns_number_total             4016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00814_si_005.cif
_cod_data_source_block           ZIF-204
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H23 Cu1.50 N11 O1.50 Zn'
_cod_database_code               4347970
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.620
_shelx_res_checksum              37909
_shelx_hkl_checksum              69752