[1-<i>tert</i>-Butyl-3-(pyridin-2-ylmethyl-κ<i>N</i>)imidazol-2-ylidene-κ<i>C</i>^1^]carbonyldichlorido(dimethyl sulfoxide-κ<i>S</i>)ruthenium(II)
Cheng, Yong; Hua, Wen-Qian; Zhou, Ying-Hua; Acta Crystallographica Section E 67 (2011) m1573–; doi:10.1107/S1600536811042590

data_2232524
_publ_section_title
;
 [1-<i>tert</i>-Butyl-3-(pyridin-2-ylmethyl-\k<i>N</i>)imidazol-2-ylidene-\k<i>C</i>^1^]carbonyldichlorido(dimethyl
 sulfoxide-\k<i>S</i>)ruthenium(II)
;
_journal_coeditor_code           ZB2017
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1573
_journal_paper_doi               10.1107/S1600536811042590
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru Cl2 (C13 H17 N3) (C2 H6 O S) (C O)]'
_chemical_formula_moiety         'C16 H23 Cl2 N3 O2 Ru S'
_chemical_formula_sum            'C16 H23 Cl2 N3 O2 Ru S'
_chemical_formula_weight         493.40
_chemical_name_systematic
;
[1-<i>tert</i>-Butyl-3-(pyridin-2-ylmethyl-\k<i>N</i>)imidazol-2-
ylidene-\k<i>C</i>^1^]carbonyldichlorido(dimethyl
sulfoxide-\k<i>S</i>)ruthenium(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3297(14)
_cell_length_b                   15.7428(16)
_cell_length_c                   17.1867(16)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.25
_cell_volume                     3877.1(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20132
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.328
_refine_diff_density_min         -1.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0395
_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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                3401
_reflns_number_total             3815
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zb2017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               2232524
_cod_database_fobs_code          2232524