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_7005945
_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
'C17 H36 F3 O11 Ru2 S8 1+, C F3 S O3 1-, 0.5(C H Cl3)'
_chemical_formula_sum            'C18.5 H36.5 Cl1.5 F6 O14 Ru2 S9'
_chemical_formula_weight         1140.83
_chemical_name_systematic
;
fac-(1,4,7-tritiacyclononane)-(dimethylsulfoxide,S)-ruthenium(II)-(mu-oxalate)-
fac-tris(dimethylsulfoxide,S)-(triflate,O)-ruthenium(II)
triflate chloroform solvate
;
_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            8
_cell_length_a                   16.558(4)
_cell_length_b                   41.174(7)
_cell_length_c                   12.341(3)
_cell_measurement_temperature    293(2)
_cell_volume                     8414(3)
_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 0.836
_diffrn_measured_fraction_theta_max 0.836
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            76589
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.2978
_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    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1112P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                4232
_reflns_number_total             8178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707011j.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P nma'
_cod_original_formula_sum        'C18.50 H36.50 Cl1.50 F6 O14 Ru2 S9'
_cod_database_code               7005945