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_7050417
_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(bpy)2(DTDP)](ClO4)2.H2O'
_chemical_formula_sum            'C30 H26 Cl2 N6 O9 Ru S2'
_chemical_formula_weight         850.66
_chemical_name_systematic
; 
? 
;
_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                68.989(10)
_cell_angle_beta                 75.212(10)
_cell_angle_gamma                68.217(10)
_cell_formula_units_Z            2
_cell_length_a                   10.046(14)
_cell_length_b                   12.988(17)
_cell_length_c                   15.224(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1705(4)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5797
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2837
_reflns_number_gt                3101
_reflns_number_total             5797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206476f.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050417