Reactions of Alkynyl−Ruthenium Complexes with the Ketene Dithioacetal, (MeS)2CC(CN)2
Armitt, David J.; Bruce, Michael I.; Skelton, Brian W.; White, Allan H.; Organometallics 27 (2008) 3556–; doi:10.1021/om7011437

data_4070946
_publ_section_title
;
 Reactions of Alkynyl&#x2212;Ruthenium Complexes with the Ketene
 Dithioacetal, (MeS)2CC(CN)2
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3556
_journal_paper_doi               10.1021/om7011437
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C39 H31 N2 P Ru S2'
_chemical_formula_sum            'C39 H31 N2 P Ru S2'
_chemical_formula_weight         723.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.32(2)
_cell_angle_beta                 100.57(2)
_cell_angle_gamma                108.64(2)
_cell_formula_units_Z            2
_cell_length_a                   9.720(2)
_cell_length_b                   13.312(2)
_cell_length_c                   13.636(3)
_cell_measurement_reflns_used    2506
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.64
_cell_volume                     1610.4(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.5 (release 22-02-2006 CrysAlis171 .NET)
;
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
 Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .05
_diffrn_reflns_av_sigmaI/netI    .254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10883
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .698
_exptl_absorpt_correction_T_max  .972
_exptl_absorpt_correction_T_min  .832
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 SCALE3 ABSPACK
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .015
_refine_diff_density_max         3.364
_refine_diff_density_min         -1.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.103
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .145
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          .016
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/(sig^2(F^2) + 40F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .243
_refine_ls_wR_factor_ref         .135
_reflns_d_resolution_high        .84
_reflns_d_resolution_low         7.685
_reflns_Friedel_coverage         0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              -16
_reflns_number_gt                2550
_reflns_number_total             5525
_reflns_threshold_expression     'I >  2.00 sig(I)'
_cod_data_source_file            om7011437-file011.cif
_cod_data_source_block           b1250e
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               4070946