(Nitro)Iron(III) Porphyrins. EPR Detection of a Transient Low-Spin Iron(III) Complex and Structural Characterization of an O Atom Transfer Product
Orde Q. Munro; W. Robert Scheidt; Inorganic Chemistry 37 (1998) 2308–2316; doi:10.1021/ic970855l

data_4322764
_publ_section_title
;
 (Nitro)Iron(III) Porphyrins. EPR Detection of a Transient Low-Spin
 Iron(III) Complex and Structural Characterization of an O Atom Transfer
 Product
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2308
_journal_page_last               2316
_journal_paper_doi               10.1021/ic970855l
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C64 H64 Fe N9 O7'
_chemical_formula_weight         1127.119
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.145(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.530(2)
_cell_length_b                   10.0822(5)
_cell_length_c                   48.748(3)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    127(2)
_cell_volume                     11556.6(13)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      127(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        'No measurable crystal decay'
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark purple-brown'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Elongated rectangular plate'
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
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_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_obs          0.0606
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+34.8574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1546
_refine_ls_wR_factor_obs         0.1313
_reflns_number_observed          8798
_reflns_number_total             12745
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970855l.cif
_cod_data_source_block           sd:fepivno3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+34.8574P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+34.8574P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11556.4(14)
_cod_database_code               4322764