Analysis of Redox Series of Unsymmetrical 1,4-Diamido-9,10-anthraquinone-Bridged Diruthenium Compounds.
Mandal, Abhishek; Hoque, Md Asmaul; Grupp, Anita; Paretzki, Alexa; Kaim, Wolfgang; Lahiri, Goutam Kumar; Inorganic chemistry 55 (2016) 2146–2156; doi:10.1021/acs.inorgchem.5b02541

data_4346990
_publ_section_title
;
 Analysis of Redox Series of Unsymmetrical
 1,4-Diamido-9,10-anthraquinone-Bridged Diruthenium Compounds.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2146
_journal_page_last               2156
_journal_paper_doi               10.1021/acs.inorgchem.5b02541
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C44 H38 Cl N6 O10 Ru2'
_chemical_formula_weight         1048.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.521(13)
_cell_angle_beta                 71.358(11)
_cell_angle_gamma                84.830(15)
_cell_formula_units_Z            2
_cell_length_a                   12.143(4)
_cell_length_b                   12.990(6)
_cell_length_c                   15.367(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2284.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35351
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9620
_exptl_absorpt_correction_T_min  0.8345
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.4906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                6573
_reflns_number_total             8016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02541_si_004.cif
_cod_data_source_block           3ClO4
_cod_database_code               4346990