Tuning of intramolecular electron transfer between Ru(ii) and the disulfide bond
Pal, Pankaj K.; Drew, Michael G. B.; Datta, Dipankar; New Journal of Chemistry 27 (2003) 197–; doi:10.1039/b206476f

data_7050416
_publ_section_title
;
 Tuning of intramolecular electron transfer between Ru(ii) and the
 disulfide bond
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              197
_journal_paper_doi               10.1039/b206476f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         '[Ru(bisox)2(2-thiolatopyridine)]ClO4'
_chemical_formula_sum            'C25 H36 Cl N5 O8 Ru S'
_chemical_formula_weight         703.17
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.836(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.983(14)
_cell_length_b                   11.145(14)
_cell_length_c                   27.83(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3085(7)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6325
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.130
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.1844P)^2^+0.0000P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.2148
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                2599
_reflns_number_total             3730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206476f.txt
_cod_data_source_block           (3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7050416