Molecular and Electronic Structures of Ruthenium Complexes Containing an ONS-Coordinated Open-Shell π Radical and an Oxidative Aromatic Ring Cleavage Reaction.
Maity, Suvendu; Kundu, Suman; Mondal, Sandip; Bera, Sachinath; Ghosh, Prasanta; Inorganic chemistry 56 (2017) 3363–3376; doi:10.1021/acs.inorgchem.6b02862

data_4345594
_publ_section_title
;
 Molecular and Electronic Structures of Ruthenium Complexes Containing an
 ONS-Coordinated Open-Shell \p Radical and an Oxidative Aromatic Ring
 Cleavage Reaction.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3363
_journal_page_last               3376
_journal_paper_doi               10.1021/acs.inorgchem.6b02862
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C84 H86 N2 O8 P2 Ru2 S2'
_chemical_formula_weight         1579.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                83.291(4)
_cell_angle_beta                 81.820(4)
_cell_angle_gamma                66.357(4)
_cell_formula_units_Z            1
_cell_length_a                   12.1337(8)
_cell_length_b                   12.7972(8)
_cell_length_c                   14.3906(10)
_cell_measurement_reflns_used    7664
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.33
_cell_volume                     2021.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            21379
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         2.181
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       rectengular
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.041
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+15.7262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4634
_reflns_number_total             8137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02862_si_002.cif
_cod_data_source_block           4
_cod_database_code               4345594
_shelx_estimated_absorpt_t_min   0.750
_shelx_estimated_absorpt_t_max   0.960
_shelxl_version_number           2014/6
_shelx_res_checksum              25824
_shelx_hkl_checksum              41949