Electronic Structure of Six-Coordinate Iron(III)-Porphyrin NO Adducts: The Elusive Iron(III)-NO(radical) State and Its Influence on the Properties of These Complexes
V. K. K. Praneeth; Florian Paulat; Timothy C. Berto; Serena DeBeer George; Christian Näther; Corinne D. Sulok; Nicolai Lehnert; Journal of the American Chemical Society 130 (2008) 15288–15303; doi:10.1021/ja801860u

data_4108658
_publ_section_title
;
 Electronic Structure of Six-Coordinate Iron(III)-Porphyrin NO Adducts:
 The Elusive Iron(III)-NO(radical) State and Its Influence on the
 Properties of These Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15288
_journal_page_last               15303
_journal_paper_doi               10.1021/ja801860u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C56 H52 B F4 Fe N4 O3'
_chemical_formula_weight         971.68
_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                78.173(9)
_cell_angle_beta                 86.379(10)
_cell_angle_gamma                82.788(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6964(9)
_cell_length_b                   13.4320(10)
_cell_length_c                   18.7082(15)
_cell_measurement_temperature    170(2)
_cell_volume                     2608.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21052
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.349
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0180(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0863P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                8221
_reflns_number_total             11889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801860u_si_001.cif
_cod_data_source_block           nico7
_cod_database_code               4108658