Ruthenium Olefin Metathesis Initiators Bearing Chelating Sulfoxide Ligands
Szadkowska, Anna; Makal, Anna; Woźniak, Krzysztof; Kadyrov, Renat; Grela, Karol; Organometallics 28 (2009) 2693–; doi:10.1021/om801183g

data_4068966
_publ_section_title
;
 Ruthenium Olefin Metathesis Initiators Bearing Chelating Sulfoxide
 Ligands
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2693
_journal_paper_doi               10.1021/om801183g
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C34 H33 Cl2 N3 O3 Ru S, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H37 Cl6 N3 O3 Ru S'
_chemical_formula_weight         905.52
_chemical_name_systematic
;
 ?
;
_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                97.083(1)
_cell_angle_beta                 103.681(2)
_cell_angle_gamma                112.009(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4096(12)
_cell_length_b                   13.7388(15)
_cell_length_c                   14.5166(12)
_cell_measurement_reflns_used    620
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      1.49
_cell_volume                     1992.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Xyclop multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46788
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of G&#x00F6;ttingen, Germany.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10026
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+2.7023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                7662
_reflns_number_total             10026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801183g_si_004.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068966