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_7718478
_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            'C120 H116 Br4 Cl8 N36 Ni8 Ru2'
_chemical_formula_weight         3337.54
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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
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_cell_angle_gamma                90
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_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      2.398
_cell_volume                     6498.5(3)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture APEX 3'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0279
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_diffrn_reflns_limit_k_max       23
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_diffrn_reflns_number            190278
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.500
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7273
_exptl_absorpt_correction_T_min  0.6774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       rhombohedra
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+11.3724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12329
_reflns_number_total             14914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00088b2.cif
_cod_data_source_block           mo_DUW429_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718478--7718482.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718478
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              92846