The incorporation of heterovalent copper-oxo and copper-halide clusters for the fabrication of three porous cluster organic frameworks: syntheses, structures and iodine adsorption/release study
Liu, Jin-Hua; Zhang, Jing; Zhao, Dan; Lin, Li-Dan; Sun, Yan-Qiong; Li, Xin-Xiong; Zheng, Shou-Tian; CrystEngComm 22 (2020) 821–828; doi:10.1039/C9CE01745C

data_7239658
_publ_section_title
;
 The incorporation of heterovalent copper-oxo and copper-halide clusters
 for the fabrication of three porous cluster organic frameworks:
 syntheses, structures and iodine adsorption/release study
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              821
_journal_page_last               828
_journal_paper_doi               10.1039/C9CE01745C
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C112 H80 Cu8 I4 N8 O16'
_chemical_formula_weight         2809.84
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 130.5710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   63.596(2)
_cell_length_b                   19.6651(7)
_cell_length_c                   41.5695(14)
_cell_measurement_reflns_used    95942
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      66.77
_cell_measurement_theta_min      3.084
_cell_volume                     39490(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            92426
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.895
_diffrn_reflns_theta_min         1.829
_exptl_absorpt_coefficient_mu    6.137
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'green '
_exptl_crystal_density_diffrn    0.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             11038
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.607
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         32917
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_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          0.3184
_refine_ls_wR_factor_ref         0.3334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27897
_reflns_number_total             32917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01745c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;Adding full bibliography for 7239657--7239659.cif.

 Adding full bibliography for 7239657--7239659.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239658
_shelx_estimated_absorpt_t_min   0.4009
_shelx_estimated_absorpt_t_max   0.7528
_shelxl_version_number           2014-3
_shelx_res_checksum              49199