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_7013611
_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)5 (N O 1+) Ru 3+] 3(C F3 S O3 1-)'
_chemical_formula_sum            'C13 H30 F9 N O15 Ru S8'
_chemical_formula_weight         968.93
_chemical_name_common
'nitrosyl-pentadimethylsulfoxide,O-ruthenium(ii) tristriflate'
_chemical_name_systematic
;
nitrosyl-pentadimethylsulfoxide,O-ruthenium(II)
tristriflate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   14.206(4)
_cell_length_b                   22.620(5)
_cell_length_c                   11.196(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3597.7(18)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8142
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   'no applied'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.737
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(9)
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7824
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0851P)^2^+11.069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                5602
_reflns_number_total             7824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310510e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P na21'
_cod_database_code               7013611