Redox noninnocence of Nitrosoarene Ligands in Transition Metal Complexes
Neil C. Tomson; Liezel A. Labios; Thomas Weyhermüller; Joshua S. Figueroa; Karl Wieghardt; Inorganic Chemistry 50 (2011) 5763–5776; doi:10.1021/ic2005979

data_4325438
_publ_contact_author_address
;Max-Planck-Institut fuer Bioanorganische Chemie
Stiftstrasse 34-36
45470 Muelheim an der Ruhr
Germany
;
_publ_contact_author_email       wieghardt@mpi-muelheim.mpg.de
_publ_contact_author_fax         +49-(0)208-306-3952
_publ_contact_author_name        'Prof. Karl Wieghardt'
_publ_contact_author_phone       +49-(0)208-306-3609
_publ_section_title
;
 Redox noninnocence of Nitrosoarene Ligands in Transition Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5763
_journal_page_last               5776
_journal_paper_doi               10.1021/ic2005979
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C22 H32 Fe n6 O, 2(F6 P)'
_chemical_formula_sum            'C22 H32 F12 Fe O P2 n6'
_chemical_formula_weight         742.33
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.262(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.192(2)
_cell_length_b                   11.7757(15)
_cell_length_c                   14.380(2)
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.85
_cell_volume                     2941.8(6)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            89862
_diffrn_reflns_theta_full        32.32
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1, Bruker AXS (2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         10322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0567P)^2^+3.3228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                8378
_reflns_number_total             10322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2005979_si_002_1.cif
_cod_data_source_block           6
_cod_original_formula_sum        'C22 H32 F12 Fe n6 O P2'
_cod_database_code               4325438