Open metal sites(OMSs) and Lewis basic sites(LBSs) -functionalized copper-organic framework with high CO2 uptake performance and highly selective CO2/N2 and CO2/CH4 separation
He, Cheng; Hou, Chao; Wang, Yumin; Gong, Xue Yong; Jiang, Hong Li; Sun, YongBin; Liu, Kun; Cao, Xiao Qun; CrystEngComm  (2020) –; doi:10.1039/C9CE02005E

data_7240418
_publ_section_title
;
 Open metal sites(OMSs) and Lewis basic sites(LBSs) -functionalized
 copper-organic framework with high CO2 uptake performance and highly
 selective CO2/N2 and CO2/CH4 separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE02005E
_journal_year                    2020
_chemical_formula_sum            'C24 H16 Cu2 N4 O10'
_chemical_formula_weight         647.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           42
_space_group_name_Hall           'F 2 -2'
_space_group_name_H-M_alt        'F m m 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.824(6)
_cell_length_b                   22.950(6)
_cell_length_c                   14.977(4)
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.34
_cell_volume                     7501(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_number            1819
_diffrn_reflns_point_group_measured_fraction_full 0.519
_diffrn_reflns_point_group_measured_fraction_max 0.519
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         1819
_refine_ls_number_restraints     1943
_refine_ls_restrained_S_all      0.771
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1542P)^2^+11.3369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                1705
_reflns_number_total             1819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce02005e2.cif
_cod_data_source_block           hc01
_cod_database_code               7240418
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.834
_shelx_res_checksum              12348
_shelx_fab_checksum              24446