fac-[Re(CO)3(dmso-O)3](CF3SO3): a new versatile and efficient Re(I) precursor for the preparation of mono and polynuclear compounds containing fac-[Re(CO)3]+ fragments.
Casanova, Massimo; Zangrando, Ennio; Munini, Fabio; Iengo, Elisabetta; Alessio, Enzo; Dalton transactions (Cambridge, England : 2003)  (2006) 5033–5045; doi:10.1039/b609853c

data_7007751
_publ_section_title
;
 fac-[Re(CO)3(dmso-O)3](CF3SO3): a new versatile and efficient Re(I)
 precursor for the preparation of mono and polynuclear compounds
 containing fac-[Re(CO)3]+ fragments.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5033
_journal_page_last               5045
_journal_paper_doi               10.1039/b609853c
_journal_year                    2006
_chemical_formula_moiety
'C23 H16 N4 O6 Re 1+, C F3 O3 S 1-, C H2 Cl2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C27 H23 Cl2 F3 N4 O6.5 Re S'
_chemical_formula_weight         853.65
_chemical_name_common
;
mer-tricarbonyl-(4,4'-bipyridine,N)-(2,2'-bipyridine,N,N')-
rhenium(i) triflate dichloromethane diethylether
;
_chemical_name_systematic
;
mer-tricarbonyl-(4,4'-bipyridine,N)-(2,2'-bipyridine,N,N')-rhenium(I)
triflate dichloromethane diethylether
;
_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                93.86(2)
_cell_angle_beta                 99.75(2)
_cell_angle_gamma                94.78(2)
_cell_formula_units_Z            2
_cell_length_a                   8.350(2)
_cell_length_b                   10.589(3)
_cell_length_c                   17.861(4)
_cell_measurement_temperature    210(2)
_cell_volume                     1545.7(7)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Supergui (Nonius BV, 1997-2000)'
_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      210(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16512
_diffrn_reflns_theta_full        64.87
_diffrn_reflns_theta_max         64.87
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    10.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0778P)^2^+3.1873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                4248
_reflns_number_total             4448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609853c.txt
_cod_data_source_block           7
_cod_original_cell_volume        1545.6(7)
_cod_original_formula_sum        'C27 H23 Cl2 F3 N4 O6.50 Re S'
_cod_database_code               7007751