Synthesis and Structural, Spectroscopic, and Electrochemical Characterization of New Ruthenium Dimethyl Sulfoxide Nitrosyls
Barbara Serli; Ennio Zangrando; Elisabetta Iengo; Giovanni Mestroni; Lesley Yellowlees; Enzo Alessio; Inorganic Chemistry 41 (2002) 4033–4043; doi:10.1021/ic011291v

data_4318245
_publ_section_title
;
 Synthesis and Structural, Spectroscopic, and Electrochemical
 Characterization of New Ruthenium Dimethyl Sulfoxide Nitrosyls
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4033
_journal_page_last               4043
_journal_paper_doi               10.1021/ic011291v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '3(Cl) (C2 H6 O S) (C3 H7 N O) (N O) Ru'
_chemical_formula_sum            'C5 H13 Cl3 N2 O3 Ru S'
_chemical_formula_weight         388.65
_chemical_name_systematic
;
   mer-trichloro-(dimethylsulfoxide,S)-(dimethylformamide,O)-
   -nitrosyl-ruthenium(III)
;
_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                84.90(2)
_cell_angle_beta                 91.41(2)
_cell_angle_gamma                68.36(2)
_cell_formula_units_Z            2
_cell_length_a                   7.607(2)
_cell_length_b                   9.692(3)
_cell_length_c                   9.695(3)
_cell_measurement_temperature    293(2)
_cell_volume                     660.5(4)
_computing_cell_refinement       'Mosflm (J. Appl. Cryst., 1993, 21, 67)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (J. Appl. Cryst., 1993, 21, 67)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.63 (Farrugia, 1999)'
_computing_structure_refinement  'Shelxl-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.827
_diffrn_measured_fraction_theta_max 0.827
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.6529
_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            brownish_pink
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0229P)^2^+0.4054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2364
_reflns_number_total             2499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011291v_3.cif
_cod_data_source_block           runo#3a
_cod_original_cell_volume        660.5(3)
_cod_database_code               4318245