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_7123580
_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
;
2018-07-09 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                   27.5681(4)
_cell_length_b                   27.5681(4)
_cell_length_c                   27.5681(4)
_cell_measurement_reflns_used    46457
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      58.87
_cell_measurement_theta_min      2.2665
_cell_volume                     20951.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        58.917
_diffrn_reflns_theta_max         58.917
_diffrn_reflns_theta_min         1.602
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             3822
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.252
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0908P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2523
_reflns_number_total             2975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03288f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        20951.8(9)
_cod_database_code               7123580
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              52692