Solvent-dependent modulation of metal-metal electronic interactions in a dinuclear cyanoruthenate complex: a detailed electrochemical, spectroscopic and computational study.
Wragg, Ashley B.; Derossi, Sofia; Easun, Timothy L.; George, Michael W.; Sun, Xue-Zhong; Hartl, František; Shelton, Alexander H.; Meijer, Anthony J. H. M.; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10354–10371; doi:10.1039/c2dt31001e

data_7030252
_publ_section_title
;
 Solvent-dependent modulation of metal-metal electronic interactions in a
 dinuclear cyanoruthenate complex: a detailed electrochemical,
 spectroscopic and computational study.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10354
_journal_page_last               10371
_journal_paper_doi               10.1039/c2dt31001e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C22 H25 K4 N12 O7.5 Os Ru'
_chemical_formula_weight         1025.21
_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                81.743(3)
_cell_angle_beta                 79.366(3)
_cell_angle_gamma                77.395(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7726(5)
_cell_length_b                   11.7903(6)
_cell_length_c                   13.7730(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1668.09(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27714
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    4.818
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.603
_refine_diff_density_min         -2.613
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         10092
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0558
_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^)+(0.1038P)^2^+5.9936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                7672
_reflns_number_total             10092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31001e.txt
_cod_data_source_block           imw1303p-1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22 H25 K4 N12 O7.50 Os Ru'
_cod_database_code               7030252