C-S Bond Cleavage in CpRu(PPh3)2SCH2CHCH2 To Give the Trimer (CpRu)3(μ3-S)2(μ-SCH2CHCH2)
Alan Shaver; Mohammad El-Khateeb; Anne-Marie Lebuis; Inorganic Chemistry 38 (1999) 5913–5915; doi:10.1021/ic981433u

data_4322490
_publ_section_title
;
 C-S Bond Cleavage in CpRu(PPh3)2SCH2CHCH2 To Give the Trimer
 (CpRu)3(\m3-S)2(\m-SCH2CHCH2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5913
_journal_page_last               5915
_journal_paper_doi               10.1021/ic981433u
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_moiety         'C18 H20 Ru3 S3'
_chemical_formula_sum            'C18 H20 Ru3 S3'
_chemical_formula_weight         635.73
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.458(2)
_cell_length_b                   10.8760(10)
_cell_length_c                   15.817(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      47
_cell_volume                     1920.3(5)
_computing_cell_refinement
; 
 TEXRAY, Diffractometer Control Program
 (Molecular Structure Corporation (1985)) 
;
_computing_data_collection
; 
 TEXRAY, Diffractometer Control Program
 (Molecular Structure Corporation (1985)) 
;
_computing_data_reduction
;
  PROCESS  in Texsan, Structure analysis Package
  (Molecular Structure corporation, (1985))
;
_computing_molecular_graphics
'ORTEPII (Johnson (1976) in NRCVAX (Gabe et al (1989))'
_computing_publication_material
'NRCVAX (Gabe et al (1989) and SHELXL96 (Sheldrick (1996))'
_computing_structure_refinement  'SHELXl96 (Sheldrick, 1996)'
_computing_structure_solution
;
PHASE, Patterson Heavy atom Solution Extractor, (J.C. Calbrese
University of Wisconsin-Madison PhD. Thesis 1972), as implemented
in DIRDIF (P.T Beurskens, Technical Report  1984/1 Crystallography 
Laboratory, Toernooiveld, Netherlands. 
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       'omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Sealed-tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3910
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         3.96
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.521
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.00043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+5.2843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1839
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                2673
_reflns_number_total             3507
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic981433u.cif
_cod_data_source_block           shav15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1920.3(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4322490