Triple Framework Interpenetration and Immobilization of Open Metal Sites within a Microporous Mixed Metal-Organic Framework for Highly Selective Gas Adsorption
Zhangjing Zhang; Shengchang Xiang; Kunlun Hong; Madhab, C. Das; Hadi D. Arman; Maya Garcia; Jalal U. Mondal; K. Mark Thomas; Banglin Chen; Inorganic Chemistry 51 (2012) 4947–4953; doi:10.1021/ic2021275

data_4329014
_publ_section_title
;
 Triple Framework Interpenetration and Immobilization of Open Metal Sites
 within a Microporous Mixed Metal-Organic Framework for Highly Selective
 Gas Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4947
_journal_page_last               4953
_journal_paper_doi               10.1021/ic2021275
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C44 H32 Cu N4 O10 Zn2'
_chemical_formula_weight         971.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.564(4)
_cell_length_b                   20.405(4)
_cell_length_c                   14.919(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5280(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Saturn724 (2x2 bin mode)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14954
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_correction_T_min  0.7288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4794
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1372P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                3367
_reflns_number_total             4794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021275_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        5280.4(28)
_cod_database_code               4329014