Structure and catalytic activity of the ruthenium(I) sawhorse-type complex [Ru~2~{μ,η^2^-CF~3~(CF~2~)~5~COO}~2~(DMSO)~2~(CO)~4~]
Zimmermann, Teresa K.; Haslinger, Stefan; Pöthig, Alexander; Kühn, Fritz E.; Acta Crystallographica Section C 70 (2014) 384–387; doi:10.1107/S2053229614006354

data_2019446
_publ_section_title
;
 Structure and catalytic activity of the ruthenium(I) sawhorse-type
 complex [Ru~2~{\m,\h^2^-CF~3~(CF~2~)~5~COO}~2~(DMSO)~2~(CO)~4~]
;
_journal_coeditor_code           EG3153
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              384
_journal_page_last               387
_journal_paper_doi               10.1107/S2053229614006354
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ru2 (C7 F13 O2)2 (C2 H6 O S)2 (C O)4]'
_chemical_formula_moiety         'C22 H12 F26 O10 Ru2 S2'
_chemical_formula_structural     'Ru2 (CO)4 (CF3(CF2)5 COO)2 (C2 H6 O S)2'
_chemical_formula_sum            'C22 H12 F26 O10 Ru2 S2'
_chemical_formula_weight         1196.60
_chemical_name_systematic
;Di-\m-perfluoroheptanoato-\k^4^<i>O</i>:<i>O</i>'-bis[dicarbonyl(dimethyl
sulfoxide-\k<i>S</i>)ruthenium(I)](<i>Ru</i>--<i>Ru</i>)
;
_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
_cell_angle_alpha                101.243(3)
_cell_angle_beta                 90.478(2)
_cell_angle_gamma                90.830(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3430(5)
_cell_length_b                   14.1199(8)
_cell_length_c                   25.3010(13)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.3901
_cell_measurement_theta_min      2.4387
_cell_volume                     3623.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
PLATON (Spek, 2009) and enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and SHELXLE (H\"ubschle <i>et al.</i>,
2011)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w rotation'
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            86914
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         13225
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0170P)^2^+4.1637P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                11061
_reflns_number_total             13225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3153sup1.cf
_cod_data_source_block           I
_cod_database_code               2019446