Bis(methimazolyl)silyl Complexes of Ruthenium
Hill, Anthony F.; Neumann, Horst; Wagler, Jörg; Organometallics 29 (2010) 1026–; doi:10.1021/om901067t

data_4067670
_publ_section_title
;
 Bis(methimazolyl)silyl Complexes of Ruthenium
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1026
_journal_paper_doi               10.1021/om901067t
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C14 H16 N4 S2 Si'
_chemical_formula_sum            'C14 H16 N4 S2 Si'
_chemical_formula_weight         332.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.7380(10)
_cell_angle_beta                 95.8360(10)
_cell_angle_gamma                96.1140(10)
_cell_formula_units_Z            2
_cell_length_a                   7.19340(10)
_cell_length_b                   8.7353(2)
_cell_length_c                   13.6170(2)
_cell_measurement_reflns_used    36834
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      2.037
_cell_volume                     811.23(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD area detection'
_diffrn_measurement_method       'phi and omega 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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42980
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.40
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         7124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.1505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                5135
_reflns_number_total             7124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901067t_si_001.cif
_cod_data_source_block           jwc00601
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067670