Ruthenium Olefin Metathesis Catalysts Containing Six-Membered Sulfone and Sulfonamide Chelating Rings
Szadkowska, Anna; Żukowska, Karolina; Pazio, Aleksandra E.; Woźniak, Krzysztof; Kadyrov, Renat; Grela, Karol; Organometallics 30 (2011) 1130–1138; doi:10.1021/om101129b

data_4064102
_publ_section_title
;
 Ruthenium Olefin Metathesis Catalysts Containing Six-Membered Sulfone and
 Sulfonamide Chelating Rings
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1130
_journal_page_last               1138
_journal_paper_doi               10.1021/om101129b
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'2(C43 H56 Br Cl2 N3 O2 Ru S), 2(C4 H10 O), C7'
_chemical_formula_sum            'C101 H132 Br2 Cl4 N6 O6 Ru2 S2'
_chemical_formula_weight         2094.01
_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                109.096(5)
_cell_angle_beta                 93.843(5)
_cell_angle_gamma                113.136(6)
_cell_formula_units_Z            1
_cell_length_a                   12.9528(8)
_cell_length_b                   13.0824(8)
_cell_length_c                   17.9545(9)
_cell_measurement_reflns_used    765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      3.05
_cell_volume                     2576.0(3)
_computing_cell_refinement
;
'CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)'
;
_computing_data_collection
;
'CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)'
;
_computing_data_reduction
;
'CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)'
;
_computing_molecular_graphics    'WINGX, MERCURY, ORTEP'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4441
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Opal'
_diffrn_measurement_method       'omega scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10511
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
'CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.816
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.557
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10511
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.555
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.1697
_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^)+(0.0000P)^2^+13.9705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                9619
_reflns_number_total             10511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101129b_si_003.cif
_cod_data_source_block           SiPr_SO2_tBu
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064102