Ruthenium Complexes Containing 2-(2-Nitrosoaryl)pyridine: Structural, Spectroscopic, and Theoretical Studies
Siu-Chung Chan; Ho-Yuen Cheung; Chun-Yuen Wong; Inorganic Chemistry 50 (2011) 11636–11643; doi:10.1021/ic201570d

data_4326887
_publ_section_title
;
 Ruthenium Complexes Containing 2-(2-Nitrosoaryl)pyridine: Structural,
 Spectroscopic, and Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11636
_journal_page_last               11643
_journal_paper_doi               10.1021/ic201570d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C21 H28 Cl2 N2 O9 Ru S4'
_chemical_formula_weight         752.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 89.1330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.50820(10)
_cell_length_b                   31.8516(3)
_cell_length_c                   14.9953(2)
_cell_measurement_reflns_used    29787
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.6380
_cell_measurement_theta_min      3.2551
_cell_volume                     5495.97(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40506
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    9.731
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         9793
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0343P)^2^+27.8670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                9469
_reflns_number_total             9793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201570d_si_002_2.cif
_cod_data_source_block           Complex_2a
_cod_database_code               4326887