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_4068964
_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_sum            'C32 H40 Cl2 N2 O2 Ru S'
_chemical_formula_weight         688.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.720(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8341(3)
_cell_length_b                   21.5649(6)
_cell_length_c                   15.0334(4)
_cell_measurement_reflns_used    480
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.89
_cell_volume                     3083.52(15)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46488
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of G&#x00F6;ttingen, Germany.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0257P)^2^+2.4236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                5168
_reflns_number_total             6849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801183g_si_002.cif
_cod_data_source_block           c043501_20102008_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4068964