Ruthenium Derivatives of in Situ Generated Redox-Active 1,2-Dinitrosobenzene and 2-Nitrosoanilido. Diverse Structural and Electronic Forms.
Ghosh, Prabir; Banerjee, Soumyodip; Lahiri, Goutam Kumar; Inorganic chemistry 55 (2016) 12832–12843; doi:10.1021/acs.inorgchem.6b02197

data_4349267
_publ_section_title
;
 Ruthenium Derivatives of in Situ Generated Redox-Active
 1,2-Dinitrosobenzene and 2-Nitrosoanilido. Diverse Structural and
 Electronic Forms.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12832
_journal_page_last               12843
_journal_paper_doi               10.1021/acs.inorgchem.6b02197
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C28 H18 Cl5 N8 O6 Ru'
_chemical_formula_weight         840.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.665(12)
_cell_length_b                   8.326(4)
_cell_length_c                   18.241(11)
_cell_measurement_reflns_used    5012
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.606
_cell_measurement_theta_min      6.941
_cell_volume                     3594(3)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.1548
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21829
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.689
_diffrn_reflns_theta_max         68.606
_diffrn_reflns_theta_min         6.941
_exptl_absorpt_coefficient_mu    7.394
_exptl_absorpt_correction_T_max  0.4215
_exptl_absorpt_correction_T_min  0.4215
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+9.4078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2329
_refine_ls_wR_factor_ref         0.2408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2805
_reflns_number_total             3288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02197_si_004.cif
_cod_data_source_block           3aClO4
_cod_database_code               4349267
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.188
_shelx_estimated_absorpt_t_max   0.665
_shelx_res_checksum              16938
_shelx_hkl_checksum              98439
_shelx_fab_checksum              67691