NO Disproportionation Reactivity of Fe Tropocoronand Complexes
Katherine J. Franz; Stephen J. Lippard; Journal of the American Chemical Society 121 (1999) 10504–10512; doi:10.1021/ja991664f

data_4116577
_publ_section_title
;
 NO Disproportionation Reactivity of Fe Tropocoronand Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10504
_journal_page_last               10512
_journal_paper_doi               10.1021/ja991664f
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C25 H30 F3 Fe N4 O3 S'
_chemical_formula_weight         579.44
_chemical_name_common            '[Fe(OTf)(TC-5,5)] (2)'
_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                 113.5510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4688(2)
_cell_length_b                   9.4959(2)
_cell_length_c                   18.5944(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2503.83(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14175
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+11.9298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                4038
_reflns_number_total             5715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja991664f_2.cif
_cod_data_source_block           '[Fe(OTf)(TC-5,5)](2)'
_cod_database_code               4116577