Two Finite Binuclear [M2(μ2-OH)(COO)2] (M = Co, Ni) Based Highly Porous Metal‒Organic Frameworks with High Performance for Gas Sorption and Separation
Li, Jiantang; Luo, Xiaolong; Zhao, Nian; Zhang, Lirong; Huo, Qisheng; Liu, Yunling; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.7b00156

data_4345547
_publ_section_title
;
 Two Finite Binuclear [M2(\m2-OH)(COO)2] (M = Co, Ni) Based Highly Porous
 Metal--Organic Frameworks with High Performance for Gas Sorption and
 Separation
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00156
_journal_year                    2017
_chemical_formula_sum            'C66.5 H76.5 Co2 F6 N13.5 O11 Si'
_chemical_formula_weight         1500.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.879(2)
_cell_length_b                   23.701(3)
_cell_length_c                   19.687(2)
_cell_measurement_reflns_used    6279
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.21
_cell_volume                     10208.8(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            63176
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.073
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         1.345
_exptl_absorpt_coefficient_mu    0.395
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.976
_exptl_crystal_description       block
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9269
_refine_ls_number_restraints     161
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2995
_refine_ls_wR_factor_ref         0.3293
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5642
_reflns_number_total             9269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00156_si_002.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        10208.7(19)
_cod_original_formula_sum        'C66.50 H76.50 Co2 F6 N13.50 O11 Si'
_cod_database_code               4345547
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              15891
_shelx_hkl_checksum              6822
_shelx_fab_checksum              71053
_platon_squeeze_void_probe_radius 1.20