Models of Nitric Oxide Synthase: Iron(III) Porphyrin-Catalyzed Oxidation of Fluorenone Oxime to Nitric Oxide and Fluorenone
Wang, Charles C.-Y.; M. Ho, Douglas; Groves, John T.; Journal of the American Chemical Society 121 (1999) 12094–12103; doi:10.1021/ja992373+

data_4116652
_publ_contact_author_address
; Princeton University
  Department of Chemistry
  Princeton, NJ   08544-1009
  USA
;
_publ_contact_author_email       jtgroves@princeton.edu
_publ_contact_author_fax         (609)2586746
_publ_contact_author_name        'Professor John T. Groves'
_publ_contact_author_phone       (609)2583593
_publ_section_title
;
 Models of Nitric Oxide Synthase: Iron(III) Porphyrin-Catalyzed Oxidation
 of Fluorenone Oxime to Nitric Oxide and Fluorenone
;
_journal_coden_ASTM              JACSAT
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12094
_journal_page_last               12103
_journal_paper_doi               10.1021/ja992373+
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'chemical synthesis'
_chemical_formula_iupac
'[Fe (C44 H20 Cl8 N4) (C13 H8 N O)] . (C6 H5 Cl) . 0.5(C7 H16)'
_chemical_formula_moiety         'C57 H28 Cl8 Fe N5 O, C6 H5 Cl, 0.5(C7 H16)'
_chemical_formula_structural     'C66.5 H41 Cl9 Fe N5 O'
_chemical_formula_sum            'C66.5 H41 Cl9 Fe N5 O'
_chemical_formula_weight         1300.94
_chemical_name_common            Fe(oximate)TDCPP.chlorobenzene.0.5heptane
_chemical_name_systematic
;
(fluorenoneoximato)iron(III)[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphyrin].
chlorobenzene.0.5heptane
;
_space_group_IT_number           2
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_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
_cell_angle_alpha                81.7009(10)
_cell_angle_beta                 88.3043(15)
_cell_angle_gamma                84.2634(15)
_cell_formula_units_Z            2
_cell_length_a                   12.5029(2)
_cell_length_b                   13.0424(4)
_cell_length_c                   18.9793(5)
_cell_measurement_reflns_used    79647
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.79
_cell_volume                     3046.80(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'DENZO-SMN, PLATON'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans; 493 2\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79647
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    none
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.35
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_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.325
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_obs          0.0571
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0838P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1681
_refine_ls_wR_factor_obs         0.1490
_reflns_number_observed          7272
_reflns_number_total             13775
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ja9923732B_1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4116652