Redox Chemistry and Electronic Properties of 2,3,5,6-Tetrakis(2-pyridyl)pyrazine-Bridged Diruthenium Complexes Controlled by N,C,N'-BisCyclometalated Ligands
Sipke H. Wadman; Remco W. A. Havenith; František Hartl; Martin Lutz; Anthony L. Spek; Gerard P. M. van Klink; Gerard van Koten; Inorganic Chemistry 48 (2009) 5685–5696; doi:10.1021/ic801897k

data_4302404
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
Redox Chemistry and Electronic Properties of
2,3,5,6-Tetrakis(2-pyridyl)pyrazine-Bridged Diruthenium Complexes
Controlled by N,C,N'-BisCyclometalated Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5685
_journal_page_last               5696
_journal_paper_doi               10.1021/ic801897k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H22 N5 O2 Ru, F6 P'
_chemical_formula_sum            'C24 H22 F6 N5 O2 P Ru'
_chemical_formula_weight         658.51
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.389(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4400(4)
_cell_length_b                   9.8278(6)
_cell_length_c                   31.6273(18)
_cell_measurement_reflns_used    19244
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.17
_cell_volume                     2562.3(2)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21495
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.430
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+12.6772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                3515
_reflns_number_total             4464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic801897k_si_001.cif
_cod_data_source_block           s3495a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302404