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_7105191
_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 H32 N5 O5 Ru'
_chemical_formula_weight         559.61
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-10-29 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2304(10)
_cell_length_b                   11.8338(8)
_cell_length_c                   28.860(2)
_cell_measurement_reflns_used    5131
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.73
_cell_volume                     5201.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0917
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            51808
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         12183
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                6593
_reflns_number_total             12183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919920a.txt
_cod_data_source_block           rh032
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7105191