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_4070942
_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         'C37 H31 N2 P1 Ru1 S2'
_chemical_formula_sum            'C37 H31 N2 P Ru S2'
_chemical_formula_weight         699.84
_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                88.342(2)
_cell_angle_beta                 80.331(2)
_cell_angle_gamma                78.733(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3450(10)
_cell_length_b                   11.529(2)
_cell_length_c                   13.657(2)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.33
_cell_volume                     1574.7(4)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART CCD 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  .033
_diffrn_reflns_av_sigmaI/netI    .051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14765
_diffrn_reflns_theta_full        26.2
_diffrn_reflns_theta_max         26.2
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .711
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .04
_refine_diff_density_max         .976
_refine_diff_density_min         -1.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    .995
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  w =1/(sig^2(F^2) + 11*F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .096
_refine_ls_wR_factor_ref         .109
_reflns_d_resolution_high        .8
_reflns_d_resolution_low         13.427
_reflns_Friedel_coverage         0
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              -16
_reflns_number_gt                5476
_reflns_number_total             6376
_reflns_threshold_expression     'I >  2.00 sig(I)'
_cod_data_source_file            om7011437-file007.cif
_cod_data_source_block           br1186
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C37 H31 N2 P1 Ru1 S2'
_cod_database_code               4070942