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_4346989
_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            'C43 H35 Cl N8 O6 Ru'
_chemical_formula_weight         896.31
_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                88.975(6)
_cell_angle_beta                 77.047(6)
_cell_angle_gamma                85.141(6)
_cell_formula_units_Z            2
_cell_length_a                   11.895(3)
_cell_length_b                   13.313(3)
_cell_length_c                   14.620(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2248.2(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0339
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34719
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.8334
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0522P)^2^+3.9046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                7403
_reflns_number_total             7906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02541_si_003.cif
_cod_data_source_block           2ClO4
_cod_database_code               4346989