Unusual electronic structure of bis-isocyanide complexes of iron(iii) porphyrinoids.
Ohgo, Yoshiki; Neya, Saburo; Hashizume, Daisuke; Ozeki, Tomoji; Nakamura, Mikio; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3126–3129; doi:10.1039/c2dt12249a

data_7018263
_publ_section_title
;
 Unusual electronic structure of bis-isocyanide complexes of iron(iii)
 porphyrinoids.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3126
_journal_page_last               3129
_journal_paper_doi               10.1039/c2dt12249a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C42 H54 Cl Fe N6 O4'
_chemical_formula_weight         798.2
_chemical_name_common            Corrphycene
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   44.698(8)
_cell_length_b                   43.079(7)
_cell_length_c                   8.486(1)
_cell_measurement_reflns_used    21651
_cell_measurement_temperature    296
_cell_measurement_theta_max      39.2181
_cell_measurement_theta_min      2.0343
_cell_volume                     16340(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1993)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku AFC-8 with Mercury CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'KEK PF-AR NW2 Station Undulator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68878
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       79
_diffrn_reflns_limit_k_min       -79
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62992
_diffrn_reflns_theta_full        39.23
_diffrn_reflns_theta_max         39.2181
_diffrn_reflns_theta_min         2.0343
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
MULABS, Blessing, R. H., 1995, Acta Cryst. A51, 33-38
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.1610
_exptl_crystal_size_mid          0.1030
_exptl_crystal_size_min          0.0560
_refine_diff_density_max         0.580
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         22491
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                15179
_reflns_number_total             22491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12249a.txt
_cod_data_source_block           '[Fe(EtioCn)(BuNC)2]ClO4'
_cod_original_cell_volume        16339(5)
_cod_database_code               7018263