Dinuclear bis(bipyridine)ruthenium(ii) complexes [(bpy)2RuII{L}2‒RuII(bpy)2]2+ incorporating thiouracil-based dianionic asymmetric bridging ligands: synthesis, structure, redox and spectroelectrochemical properties
Chakraborty, Soma; Laye, Rebecca H.; Munshi, Pradip; Paul, Rowena L.; Ward, Michael D.; Kumar Lahiri, Goutam; Journal of the Chemical Society, Dalton Transactions  (2002) 2348–; doi:10.1039/b201468h

data_7011554
_publ_section_title
;
 Dinuclear bis(bipyridine)ruthenium(ii) complexes
 [(bpy)2RuII{L}2--RuII(bpy)2]2+ incorporating thiouracil-based
 dianionic asymmetric bridging ligands: synthesis, structure, redox and
 spectroelectrochemical properties
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2348
_journal_paper_doi               10.1039/b201468h
_journal_year                    2002
_chemical_formula_moiety         '[2](ClO4)2.H2O'
_chemical_formula_sum            'C45 H38 Cl2 N10 O10 Ru2 S'
_chemical_formula_weight         1183.95
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.033(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.660(5)
_cell_length_b                   15.466(2)
_cell_length_c                   21.098(3)
_cell_measurement_temperature    173(2)
_cell_volume                     9102(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28429
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                6562
_reflns_number_total             10414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201468h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011554