Noninnocence of Indigo: Dehydroindigo Anions as Bridging Electron-Donor Ligands in Diruthenium Complexes.
Mondal, Prasenjit; Chatterjee, Madhumita; Paretzki, Alexa; Beyer, Katharina; Kaim, Wolfgang; Lahiri, Goutam Kumar; Inorganic chemistry 55 (2016) 3105–3116; doi:10.1021/acs.inorgchem.6b00038

data_4347336
_publ_section_title
;
 Noninnocence of Indigo: Dehydroindigo Anions as Bridging Electron-Donor
 Ligands in Diruthenium Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3105
_journal_page_last               3116
_journal_paper_doi               10.1021/acs.inorgchem.6b00038
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C61 H46 Cl4 N14 O10 Ru2'
_chemical_formula_weight         1479.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 92.677(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.805(3)
_cell_length_b                   20.504(4)
_cell_length_c                   20.065(5)
_cell_measurement_reflns_used    10157
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.0
_cell_volume                     6084(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39002
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Busing, W. R.; Levy, H. A. Acta Crystallogr. 1957, 10, 180-182'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       box
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.319
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0707P)^2^+33.3606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                9545
_reflns_number_total             10667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00038_si_003.cif
_cod_data_source_block           '[2](ClO4)2'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4347336