A nested Cu24@Cu72-based copper-organic polyhedral framework for selective adsorption of cationic dyes
Liu, Jin-Hua; Lin, Li-Dan; Li, Xin-Xiong; Zhao, Dan; Sun, Yan-Qiong; Zheng, Shou-Tian; Chemical Communications  (2019) –; doi:10.1039/C9CC03288F

data_7123581
_publ_section_title
;
 A nested Cu24@Cu72-based copper-organic polyhedral framework for
 selective adsorption of cationic dyes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03288F
_journal_year                    2019
_chemical_formula_sum            'C44 H30 Cu5 N2 O23'
_chemical_formula_weight         1272.40
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   27.5914(2)
_cell_length_b                   27.5914(2)
_cell_length_c                   27.5914(2)
_cell_measurement_reflns_used    56511
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      66.3615
_cell_measurement_theta_min      7.3565
_cell_volume                     21004.9(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56419
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.540
_diffrn_reflns_theta_max         66.540
_diffrn_reflns_theta_min         7.178
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             3822
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.263
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1399P)^2^+7.7322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3159
_reflns_number_total             3595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03288f2.cif
_cod_data_source_block           1_CCDC1
_cod_original_cell_volume        21004.9(5)
_cod_database_code               7123581
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              37425