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_7005943
_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         'C12 H22 O5 Ru S4, K 1+, S O3 C F3 1-'
_chemical_formula_sum            'C13 H22 F3 K O8 Ru S5'
_chemical_formula_weight         663.78
_chemical_name_systematic
;
dimethylsulfoxide,S-methylmalonate,O,O'-(1,4,7-tritiacyclononane,S,S',S'')-
-ruthenium(II) potassium 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                108.11(2)
_cell_angle_beta                 103.24(3)
_cell_angle_gamma                101.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.247(3)
_cell_length_b                   10.176(3)
_cell_length_c                   12.723(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1172.4(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 0.899
_diffrn_measured_fraction_theta_max 0.899
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13538
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.1961
_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    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0502
_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^)+(0.1011P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                3802
_reflns_number_total             5030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707011j.txt
_cod_data_source_block           3
_cod_original_cell_volume        1172.5(6)
_cod_database_code               7005943