Two Microporous Metal‒Organic Frameworks with Suitable Pore Size Displaying the High CO2/CH4 Selectivity
Li, Jiang; Yang, Guo-Ping; Wei, Shi-Long; Gao, Rui-Cheng; Bai, Nan-Nan; Wang, Yao-Yu; Crystal Growth & Design 15 (2015) 5382–; doi:10.1021/acs.cgd.5b00997

data_4516421
_publ_section_title
;
 Two Microporous Metal--Organic Frameworks with Suitable Pore Size
 Displaying the High CO2/CH4 Selectivity
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5382
_journal_paper_doi               10.1021/acs.cgd.5b00997
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C53 H35 Cd4 N3 O24'
_chemical_formula_weight         1547.44
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.524(14)
_cell_length_b                   11.342(5)
_cell_length_c                   23.007(11)
_cell_measurement_temperature    293(2)
_cell_volume                     7704(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45779
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         9482
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0983P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                4999
_reflns_number_total             9482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00997_si_002.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4516421