Synthesis of CuII-RuII-CuII Trinuclear Complexes via Redox Reaction of Copper(I) Across Thiosemicarbazones Coordinated to Ruthenium(II)
Tarlok S. Lobana; Gagandeep Bawa; Ray J. Butcher; Inorganic Chemistry 47 (2008) 1488–1495; doi:10.1021/ic701780g

data_4304310
_publ_section_title
;
Synthesis of CuII-RuII-CuII Trinuclear Complexes via Redox Reaction of
Copper(I) Across Thiosemicarbazones Coordinated to Ruthenium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1488
_journal_page_last               1495
_journal_paper_doi               10.1021/ic701780g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C54 H50 Br2 Cu2 N8 P2 Ru S2'
_chemical_formula_sum            'C54 H50 Br2 Cu2 N8 P2 Ru S2'
_chemical_formula_weight         1325.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_alpha                114.636(8)
_cell_angle_beta                 96.241(11)
_cell_angle_gamma                99.009(8)
_cell_formula_units_Z            2
_cell_length_a                   12.886(2)
_cell_length_b                   15.5562(8)
_cell_length_c                   16.2100(19)
_cell_measurement_reflns_used    7457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.5267
_cell_measurement_theta_min      4.6701
_cell_volume                     2861.9(6)
_computing_cell_refinement
; 
CrysAlisPro V171.31.8 (Oxford Diffraction, 2007) 
;
_computing_data_collection
; 
CrysAlisPro V171.31.8 (Oxford Diffraction, 2007) 
;
_computing_data_reduction
; 
CrysAlisPro V171.31.8 (Oxford Diffraction, 2007) 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.67
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         18183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1971
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                6274
_reflns_number_total             18183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701780g-file001_7.cif
_cod_data_source_block           tr125
_cod_original_cell_volume        2862.0(6)
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4304310