Two microporous Co<sup>II</sup>-MOFs with dual active sites for highly selective adsorption of CO<sub>2</sub>/CH<sub>4</sub> and CO<sub>2</sub>/N<sub>2</sub>.
Ma, Hui-Yan; Zhang, Yong-Zheng; Yan, Hui; Zhang, Wen-Jie; Li, Yun-Wu; Wang, Su-Na; Li, Da-Cheng; Dou, Jian-Min; Li, Jian-Rong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13541–13545; doi:10.1039/c9dt02694k

data_7700922
_publ_section_title
;
 Two microporous Co<sup>II</sup>-MOFs with dual active sites for highly
 selective adsorption of CO<sub>2</sub>/CH<sub>4</sub> and
 CO<sub>2</sub>/N<sub>2</sub>.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13541
_journal_page_last               13545
_journal_paper_doi               10.1039/c9dt02694k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C48 H62 Co N8 Na2 O18'
_chemical_formula_weight         1057.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/7
_audit_update_record
;
2019-05-25 deposited with the CCDC.    2019-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.504(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6254(16)
_cell_length_b                   19.9755(15)
_cell_length_c                   15.3066(11)
_cell_measurement_reflns_used    16997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.217
_cell_measurement_theta_min      3.406
_cell_volume                     5217.3(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.217
_diffrn_reflns_theta_min         3.406
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   'multi-scan(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.752
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.386
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.1128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3335
_refine_ls_wR_factor_ref         0.3526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4091
_reflns_number_total             5028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02694k2.cif
_cod_data_source_block           LCU-106
_cod_depositor_comments
'Adding full bibliography for 7700921--7700922.cif.'
_cod_database_code               7700922
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.648
_shelx_res_checksum              54796