The first examples of four and five O-bonded dmso ligands on a ruthenium centre
Zangrando, Ennio; Serli, Barbara; Yellowlees, Lesley; Alessio, Enzo; Dalton Transactions  (2003) 4391–4392; doi:10.1039/b310510e

data_7013610
_publ_section_title
;
 The first examples of four and five O-bonded dmso ligands on a
 ruthenium centre
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4391
_journal_page_last               4392
_journal_paper_doi               10.1039/b310510e
_journal_year                    2003
_chemical_formula_moiety
'[(C2 H6 S O)4 (N O 1+) (Cl -1) Ru 2+] 2(C F3 S O3 1-) (0.5 C H2 Cl2)'
_chemical_formula_sum            'C10.5 H25 Cl2 F6 N O11 Ru S6'
_chemical_formula_weight         819.65
_chemical_name_common
;
cis-nitrosyl-chloride-tetra-dimethylsulfoxide,O-ruthenium(ii)
bistriflate dichloromethane solvated
;
_chemical_name_systematic
;
cis-nitrosyl-chloride-tetra-dimethylsulfoxide,O-ruthenium(II)
bistriflate dichloromethane solvated
;
_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                110.87(3)
_cell_angle_beta                 89.77(2)
_cell_angle_gamma                104.79(3)
_cell_formula_units_Z            2
_cell_length_a                   8.540(3)
_cell_length_b                   13.012(4)
_cell_length_c                   15.407(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1539.6(9)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.04 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10297
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.8130
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+2.5613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                5390
_reflns_number_total             6219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310510e.txt
_cod_data_source_block           2
_cod_original_cell_volume        1539.5(8)
_cod_original_formula_sum        'C10.50 H25 Cl2 F6 N O11 Ru S6'
_cod_database_code               7013610