C-H Cleavage and Double Alkyl Additions to the Disulfido Ligand in Dicyanido-Bridged Ru2S2 Complexes
Sumito Ishizu; Hiroyasu Sugiyama; Brian K. Breedlove; Kazuko Matsumoto; Inorganic Chemistry 46 (2007) 3726–3735; doi:10.1021/ic062460k

data_4307987
_publ_section_title
;
C-H Cleavage and Double Alkyl Additions to the Disulfido Ligand in
Dicyanido-Bridged Ru2S2 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3726
_journal_page_last               3735
_journal_paper_doi               10.1021/ic062460k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C29 H55 Cl2 F3 N2 O15 P4 Ru2 S3'
_chemical_formula_weight         1221.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.210(2)
_cell_angle_beta                 88.096(3)
_cell_angle_gamma                88.014(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2103(18)
_cell_length_b                   13.232(2)
_cell_length_c                   16.283(2)
_cell_measurement_reflns_used    'reflections from 45 data frames'
_cell_measurement_temperature    120(2)
_cell_volume                     2405.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14767
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.37
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_refine_diff_density_max         5.191
_refine_diff_density_min         -2.890
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0955
_refine_ls_shift/su_max          0.242
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1416P)^2^+43.3764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                8080
_reflns_number_total             10249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062460ksi20070204_124206_09.cif
_cod_data_source_block           complex9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307987