Photoactivation of Ruthenium Olefin Metathesis Initiators
Ben-Asuly, Amos; Aharoni, Anna; Diesendruck, Charles E.; Vidavsky, Yuval; Goldberg, Israel; Straub, Bernd F.; Lemcoff, N. Gabriel; Organometallics 28 (2009) 4652–; doi:10.1021/om9004302

data_4069828
_publ_section_title
;
 Photoactivation of Ruthenium Olefin Metathesis Initiators
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4652
_journal_paper_doi               10.1021/om9004302
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C38 H38 Cl2 N2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C39 H40 Cl4 N2 Ru S'
_chemical_formula_weight         811.66
_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                90.0000(6)
_cell_angle_beta                 90.2919(6)
_cell_angle_gamma                90.0000(9)
_cell_formula_units_Z            4
_cell_length_a                   13.8353(2)
_cell_length_b                   15.5902(2)
_cell_length_c                   16.9225(3)
_cell_measurement_reflns_used    11701
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      1.41
_cell_volume                     3650.05(10)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \f and \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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30275
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.8547
_exptl_absorpt_correction_T_min  0.7930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                6565
_reflns_number_total             8678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9004302_si_003.cif
_cod_data_source_block           lem16
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4069828