On the Role of the Bridging Dicyanamidobenzene Ligand in a New Binuclear Ruthenium Complex: [{Ru(tpy)(thd)}2(μ-dicyd)][PF6] with tpy = 2,2‘:6‘,2‘ ‘-Terpyridine and thd = 2,2,6,6-Tetramethyl-3,5-heptanedione
Fabre, Muriel; Jaud, Joël; Hliwa, Mohamed; Launay, Jean-Pierre; Bonvoisin, Jacques; Inorganic Chemistry 45 (2006) 9332–9345; doi:10.1021/ic061085t

data_4332920
_publ_section_title
;
 On the Role of the Bridging Dicyanamidobenzene Ligand in a New Binuclear
 Ruthenium Complex:&#x00A0; [{Ru(tpy)(thd)}2(\m-dicyd)][PF6] with tpy =
 2,2&#x2018;:6&#x2018;,2&#x2018;&#x00A0;&#x2018;-Terpyridine and thd =
 2,2,6,6-Tetramethyl-3,5-heptanedione
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9332
_journal_page_last               9345
_journal_paper_doi               10.1021/ic061085t
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C60 H64 F12 N10 O4 P2 Ru2'
_chemical_formula_sum            'C60 H64 F12 N10 O4 P2 Ru2'
_chemical_formula_weight         1481.302
_chemical_name_common            '[Ru(tpy)(tmhd)-(dcb)-Ru(tpy)(tmhd)](PF6)2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 107.960(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.246(2)
_cell_length_b                   30.008(2)
_cell_length_c                   20.150(2)
_cell_measurement_temperature    298
_cell_volume                     15672(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18099
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.00
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parrallelipedic
_exptl_crystal_F_000             6014
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.06000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         17767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.502
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          11.412
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                4313
_reflns_number_total             17767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061085tsup1.cif
_cod_data_source_block           global
_cod_original_cell_volume        15672.(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4332920