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_4070944
_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         'C20 H16 N2 O Ru S2'
_chemical_formula_sum            'C20 H16 N2 O Ru S2'
_chemical_formula_weight         465.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.161(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   11.2373(7)
_cell_length_b                   14.7510(6)
_cell_length_c                   11.6038(5)
_cell_measurement_reflns_used    57819
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.95
_cell_measurement_theta_min      2.79
_cell_volume                     1915.66(17)
_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_full 1
_diffrn_measured_fraction_theta_max .98
_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  .023
_diffrn_reflns_av_sigmaI/netI    .03
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            90519
_diffrn_reflns_theta_full        36.3
_diffrn_reflns_theta_max         36.8
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  1.09
_exptl_absorpt_correction_T_min  .89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SCALE3 ABSPACK
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .1
_refine_diff_density_max         2.143
_refine_diff_density_min         -.928
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.062
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         9440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .047
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/(sig^2(F^2) + 8F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .095
_refine_ls_wR_factor_ref         .095
_reflns_d_resolution_high        .591
_reflns_d_resolution_low         7.307
_reflns_Friedel_coverage         0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                7877
_reflns_number_total             9440
_reflns_threshold_expression     'I>  2.00 sig(I)'
_cod_data_source_file            om7011437-file009.cif
_cod_data_source_block           br1257
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_database_code               4070944