Spectroelectrochemistry and DFT analysis of a new {RuNO}n redox system with multifrequency EPR suggesting conformational isomerism in the {RuNO}7 state.
Singh, Priti; Fiedler, Jan; Zális, Stanislav; Duboc, Carole; Niemeyer, Mark; Lissner, Falk; Schleid, Thomas; Kaim, Wolfgang; Inorganic chemistry 46 (2007) 9254–9261; doi:10.1021/ic701206a

data_4338958
_publ_section_title
;
 Spectroelectrochemistry and DFT analysis of a new {RuNO}n redox system
 with multifrequency EPR suggesting conformational isomerism in the
 {RuNO}7 state.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9254
_journal_page_last               9261
_journal_paper_doi               10.1021/ic701206a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H20 F12 N8 P2 Ru'
_chemical_formula_weight         823.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.148(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.532(2)
_cell_length_b                   12.828(3)
_cell_length_c                   23.516(5)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      5.0
_cell_volume                     3168.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7278
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1050P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                3364
_reflns_number_total             6905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701206a-file006.cif
_cod_data_source_block           sin04
_cod_original_cell_volume        3168.7(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4338958