Spectroscopic Properties and Electronic Structure of Five- and Six-Coordinate Iron(II) Porphyrin NO Complexes: Effect of the Axial N-Donor Ligand
Praneeth, V. K. K.; Näther, Christian; Peters, Gerhard; Lehnert, Nicolai; Inorganic Chemistry 45 (2006) 2795–2811; doi:10.1021/ic050865j

data_4331535
_publ_section_title
;
 Spectroscopic Properties and Electronic Structure of Five- and
 Six-Coordinate Iron(II) Porphyrin NO Complexes:&#x00A0; Effect of the
 Axial N-Donor Ligand
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2795
_journal_page_last               2811
_journal_paper_doi               10.1021/ic050865j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C51 H33 F8 Fe N7 O'
_chemical_formula_weight         967.69
_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                 96.072(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1263(10)
_cell_length_b                   12.8848(7)
_cell_length_c                   25.8030(19)
_cell_measurement_temperature    293(2)
_cell_volume                     4339.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33628
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.431
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0056(8)
_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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0619P)^2^+1.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                6593
_reflns_number_total             8143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050865jsup1.cif
_cod_data_source_block           nico6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4331535