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_4326888
_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            'C24 H31 F12 N3 O3 P2 Ru S4'
_chemical_formula_weight         928.77
_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                 101.541(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9696(2)
_cell_length_b                   17.1231(4)
_cell_length_c                   16.3023(3)
_cell_measurement_reflns_used    8942
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.1378
_cell_measurement_theta_min      3.3389
_cell_volume                     3273.71(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15288
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.34.44'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         7285
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0153P)^2^+4.2984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                6262
_reflns_number_total             7285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201570d_si_002_3.cif
_cod_data_source_block           Complex_2b
_cod_database_code               4326888