Nitration of iron corrolates: further evidence for non-innocence of the corrole ligand.
Stefanelli, Manuela; Nardis, Sara; Tortora, Luca; Fronczek, Frank R.; Smith, Kevin M.; Licoccia, Silvia; Paolesse, Roberto; Chemical communications (Cambridge, England) 47 (2011) 4255–4257; doi:10.1039/c0cc05491g

data_7112700
_publ_section_title
;
 Nitration of iron corrolates: further evidence for non-innocence of the
 corrole ligand.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4255
_journal_page_last               4257
_journal_paper_doi               10.1039/c0cc05491g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C74 H42 Fe2 N12 O9, 2(C H Cl3)'
_chemical_formula_sum            'C76 H44 Cl6 Fe2 N12 O9'
_chemical_formula_weight         1593.63
_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                77.023(7)
_cell_angle_beta                 70.848(6)
_cell_angle_gamma                61.863(5)
_cell_formula_units_Z            2
_cell_length_a                   15.724(2)
_cell_length_b                   15.777(2)
_cell_length_c                   16.522(2)
_cell_measurement_reflns_used    13945
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.5
_cell_volume                     3402.3(8)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w and \f 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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70569
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         29.0
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lath fragment'
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.098
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0022(5)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         15966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+6.3641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                10693
_reflns_number_total             15966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0cc05491g.txt
_cod_data_source_block           LT1_09/2010
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3402.3(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7112700