Effects of Axial Coordination on the Ru−Ru Single Bond in Diruthenium Paddlewheel Complexes
Patra, Sanjib K.; Sadhukhan, Nabanita; Bera, Jitendra K.; Inorganic Chemistry 45 (2006) 4007–4015; doi:10.1021/ic0600073

data_4332145
_publ_section_title
;
 Effects of Axial Coordination on the Ru&#x2212;Ru Single Bond in
 Diruthenium Paddlewheel Complexes
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4007
_journal_page_last               4015
_journal_paper_doi               10.1021/ic0600073
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C48 H36 F6 N8 O10 Ru2 S2'
_chemical_formula_weight         1265.11
_chemical_name_common            Ru2(pynp)2(CO)4(OTf)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.902(3)
_cell_length_b                   25.634(5)
_cell_length_c                   14.045(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4998.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28757
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.6123
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.242
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0785P)^2^+13.5998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                7141
_reflns_number_total             10172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0600073sup1.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        4998.0(17)
_cod_database_code               4332145