Arene-Ruthenium Complexes of an Acyclic Thiolate-Thioether and Tridentate Thioether Derivatives Resulting from Ring-Closure Reactions
Richard Y. C. Shin; Martin A. Bennett; Lai Yoong Goh; Wei Chen; David C. R. Hockless; Weng Kee Leong; Kazushi Mashima; Anthony C. Willis; Inorganic Chemistry 42 (2003) 96–106; doi:10.1021/ic0203419

data_4312855
_publ_section_title
;
 Arene-Ruthenium Complexes of an Acyclic Thiolate-Thioether and Tridentate
 Thioether Derivatives Resulting from Ring-Closure Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              96
_journal_page_last               106
_journal_paper_doi               10.1021/ic0203419
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C19 H31 F12 N P2 Ru S3'
_chemical_formula_weight         760.64
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.29190(10)
_cell_length_b                   9.12350(10)
_cell_length_c                   33.6347(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2851.37(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18682
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.837317
_exptl_absorpt_correction_T_min  0.654001
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.354
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+5.3902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3165
_reflns_number_total             3879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0203419_5.cif
_cod_data_source_block           rs1=(14)(PF6)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312855