Synthesis, electronic and photophysical investigations of ruthenium(II)-centred heterometallic Kuratowski complexes which feature redox-active metal centres.
Rehfuß, Wiebke G; Kalytta-Mewes, Andreas; Kraft, Maryana; Nguyen, Binh Minh; Brütting, Wolfgang; Volkmer, Dirk; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6910–6921; doi:10.1039/d5dt00088b

data_7718482
_publ_section_title
;
 Synthesis, electronic and photophysical investigations of
 ruthenium(II)-centred heterometallic Kuratowski complexes which feature
 redox-active metal centres.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6910
_journal_page_last               6921
_journal_paper_doi               10.1039/d5dt00088b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C60 H58 Br2 Cl4 Co4 N18 Ru'
_chemical_formula_weight         1669.65
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   23.5457(4)
_cell_length_c                   23.5457(4)
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_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      33.296
_cell_measurement_theta_min      2.446
_cell_volume                     13053.7(4)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            86481
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.977
_diffrn_reflns_theta_min         2.447
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             6672
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_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.383
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         958
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0236P)^2^+42.8775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                895
_reflns_number_total             958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00088b2.cif
_cod_data_source_block           mo_DUW408_2A_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718478--7718482.cif.'
_cod_original_cell_volume        13053.7(7)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7718482
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56625