Verdazyl radicals as redox-active, non-innocent, ligands: contrasting electronic structures as a function of electron-poor and electron-rich ruthenium bis(beta-diketonate) co-ligands.
McKinnon, Stephen D J; Patrick, Brian O; Lever, A B P; Hicks, Robin G; Chemical communications (Cambridge, England) 46 (2010) 773–775; doi:10.1039/b919920a

data_7105190
_publ_section_title
;
 Verdazyl radicals as redox-active, non-innocent, ligands: contrasting
 electronic structures as a function of electron-poor and electron-rich
 ruthenium bis(beta-diketonate) co-ligands.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              773
_journal_page_last               775
_journal_paper_doi               10.1039/b919920a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C23 H20 F12 N5 O5 Ru'
_chemical_formula_weight         775.51
_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                88.740(3)
_cell_angle_beta                 79.402(3)
_cell_angle_gamma                70.219(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4927(5)
_cell_length_b                   13.7827(8)
_cell_length_c                   24.5771(14)
_cell_measurement_reflns_used    8602
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.60
_cell_volume                     2971.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46290
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         13718
_refine_ls_number_restraints     1704
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+7.9441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                10459
_reflns_number_total             13718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919920a.txt
_cod_data_source_block           rh030
_cod_database_code               7105190