A self-assembling of a metal-organic cage-like structure bearing cofacial redox-active bis-(o-semiquinone) copper(II) units
Cherkasova, Anna V.; Cherkasov, Anton Vladimirovich; Martyanov, Konstantin A.; Bogomyakov, Artem; Khrustalev, Victor N.; Kissel, Alexander; Kozhanov, Konstantin; Kuropatov, Viacheslav; Cherkasov, Vladimir Kuz'mich; Dalton Transactions  (2023) –; doi:10.1039/D3DT02855K

data_7714035
_publ_section_title
;
 A self-assembling of a metal-organic cage-like structure bearing cofacial
 redox-active bis-(o-semiquinone) copper(II) units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02855K
_journal_year                    2023
_chemical_formula_moiety         'C80 H114 Cu2 O15'
_chemical_formula_sum            'C80 H114 Cu2 O15'
_chemical_formula_weight         1442.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                112.212(2)
_cell_angle_beta                 100.457(2)
_cell_angle_gamma                110.623(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2133(5)
_cell_length_b                   14.5574(7)
_cell_length_c                   14.7287(7)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.52
_cell_volume                     1941.00(17)
_computing_cell_refinement       'Saint 8.37a'
_computing_data_collection       APEX3
_computing_data_reduction        'Saint 8.37a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22303
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_min         2.083
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     438
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+4.2580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             6868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02855k2.cif
_cod_data_source_block           cusqoph2
_cod_original_cell_volume        1941.00(16)
_cod_database_code               7714035
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              31798