First Paramagnetic 4d Transition-Metal Complex with a Redox-Active Tetrathiafulvalene Derivative, [Ru(salen)(PPh3)(TTF-CH=CH-Py)]BF4 [salen2-=N,N'-Ethan-1,2-diylbis(salicylidenamine), PPh3= Triphenylphosphine, TTF-CH=CH-Py = 4-(2-Tetrathiafulvalenylethenyl)pyridine]
Fabrice Pointillart; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab; Inorganic Chemistry 47 (2008) 9730–9732; doi:10.1021/ic801340k

data_4306519
_publ_section_title
;
First Paramagnetic 4d Transition-Metal Complex with a Redox-Active
Tetrathiafulvalene Derivative, [Ru(salen)(PPh3)(TTF-CH=CH-Py)]BF4
[salen2-=N,N'-Ethan-1,2-diylbis(salicylidenamine), 
PPh3= Triphenylphosphine, TTF-CH=CH-Py =
4-(2-Tetrathiafulvalenylethenyl)pyridine]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9730
_journal_page_last               9732
_journal_paper_doi               10.1021/ic801340k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C47 H38 N3 O2 P Ru S4, B F4 '
_chemical_formula_sum            'C47 H38 B F4 N3 O2 P Ru S4'
_chemical_formula_weight         1023.89
_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                97.028(4)
_cell_angle_beta                 100.201(3)
_cell_angle_gamma                105.040(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2822(7)
_cell_length_b                   14.7823(6)
_cell_length_c                   19.4265(15)
_cell_measurement_reflns_used    44338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     2493.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19008
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1598
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0806P)^2^+0.5360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                4283
_reflns_number_total             9847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801340k_si_002.cif
_cod_data_source_block           squeeze
_cod_database_code               4306519