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_7239659
_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            'C24 H20 Cu6 I4 N4 O10'
_chemical_formula_weight         1413.34
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   49.2699(9)
_cell_length_b                   49.2699(9)
_cell_length_c                   35.3426(14)
_cell_measurement_reflns_used    15567
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      46.2005
_cell_measurement_theta_min      21.7455
_cell_volume                     74301(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0977
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48890
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        50.513
_diffrn_reflns_theta_max         50.513
_diffrn_reflns_theta_min         2.706
_exptl_absorpt_coefficient_mu    6.820
_exptl_absorpt_correction_T_max  0.441
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             11842
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0684
_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^)+(0.1161P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4727
_reflns_number_total             8589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01745c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7239657--7239659.cif.

 Adding full bibliography for 7239657--7239659.cif.
;
_cod_database_code               7239659
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              95678