Half-sandwich RuII-[9]aneS3 complexes with dicarboxylate ligands: synthesis, characterization and chemical behavior.
Bratsos, Ioannis; Birarda, Giovanni; Jedner, Stephanie; Zangrando, Ennio; Alessio, Enzo; Dalton transactions (Cambridge, England : 2003)  (2007) 4048–4058; doi:10.1039/b707011j

data_7005944
_publ_section_title
;
 Half-sandwich RuII-[9]aneS3 complexes with dicarboxylate ligands:
 synthesis, characterization and chemical behavior.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4048
_journal_page_last               4058
_journal_paper_doi               10.1039/b707011j
_journal_year                    2007
_chemical_formula_moiety         'C18 H36 O6 Ru2 S8 2+, 2(S O3 C F3 1-)'
_chemical_formula_sum            'C20 H36 F6 O12 Ru2 S10'
_chemical_formula_weight         1105.23
_chemical_name_systematic
;
bis[fac-(1,4,7-tritiacyclononane)-(dimethylsulfoxide,S)-ruthenium(II)]
-(mu-oxalate) bis(triflate)
;
_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                66.32(3)
_cell_angle_beta                 76.37(3)
_cell_angle_gamma                87.55(3)
_cell_formula_units_Z            1
_cell_length_a                   8.386(3)
_cell_length_b                   10.893(4)
_cell_length_c                   12.009(4)
_cell_measurement_temperature    293(2)
_cell_volume                     974.7(7)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.815
_diffrn_measured_fraction_theta_max 0.815
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25340
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554
_refine_diff_density_max         1.310
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0045(16)
_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   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1934
_reflns_number_gt                1539
_reflns_number_total             3319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707011j.txt
_cod_data_source_block           4
_cod_original_cell_volume        974.6(6)
_cod_database_code               7005944