A New Porous MOF with Two Uncommon Metal-Carboxylate-Pyrazolate Clusters and High CO2/N2 Selectivity.
Wang, Hai-Hua; Jia, Li-Na; Hou, Lei; Shi, Wen-Juan; Zhu, Zhonghua; Wang, Yao-Yu; Inorganic chemistry 54 (2015) 1841–1846; doi:10.1021/ic502733v

data_4342311
_publ_section_title
;
 A New Porous MOF with Two Uncommon Metal-Carboxylate-Pyrazolate Clusters
 and High CO2/N2 Selectivity.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1841
_journal_page_last               1846
_journal_paper_doi               10.1021/ic502733v
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C102 H99 Co8.5 N24 O13'
_chemical_formula_weight         2369.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_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            8
_cell_length_a                   33.8846(1)
_cell_length_b                   33.8846(1)
_cell_length_c                   33.8846(1)
_cell_measurement_temperature    296(2)
_cell_volume                     38905.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            118018
_diffrn_reflns_theta_full        60.27
_diffrn_reflns_theta_max         60.27
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    5.845
_exptl_absorpt_correction_T_max  0.5657
_exptl_absorpt_correction_T_min  0.4743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.066(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9673
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0703
_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^)+(0.1236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                7495
_reflns_number_total             9673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502733v_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4342311.cif.'
_cod_original_cell_volume        38905.2(2)
_cod_original_sg_symbol_H-M      P4(1)32
_cod_original_formula_sum        'C102 H99 Co8.50 N24 O13'
_cod_database_code               4342311