Synthesis and Catalytic Evaluation of Ruthenium‒Arene Complexes Bearing Imidazol(in)ium-2-thiocarboxylate Ligands
Hans, Morgan; Willem, Quentin; Wouters, Johan; Demonceau, Albert; Delaude, Lionel; Organometallics 30 (2011) 6133–; doi:10.1021/om2006529

data_4065258
_publ_section_title
;
 Synthesis and Catalytic Evaluation of Ruthenium--Arene Complexes Bearing
 Imidazol(in)ium-2-thiocarboxylate Ligands
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6133
_journal_paper_doi               10.1021/om2006529
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H38 Cl2 N2 O Ru S'
_chemical_formula_sum            'C32 H38 Cl2 N2 O Ru S'
_chemical_formula_weight         670.38
_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                 119.221(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.205(4)
_cell_length_b                   16.708(4)
_cell_length_c                   17.690(5)
_cell_measurement_reflns_used    5100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6699
_cell_measurement_theta_min      3.3762
_cell_volume                     3148.3(16)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    sir92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3712
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Xcalibur, Ruby, 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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.2160
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.74
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow-pink
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plaquet
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         10455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.756
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                4347
_reflns_number_total             10455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2006529_si_002.cif
_cod_data_source_block           moha188facebis
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4065258