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_4116653
_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_structural     'C26 H16 N2 O3'
_chemical_formula_sum            'C26 H16 N2 O3'
_chemical_formula_weight         404.41
_chemical_name_systematic
;
 O-(9-nitro-9-fluorenyl)fluorenone oxime
;
_chemical_temperature_decomposition 353
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 101.550(3)
_cell_angle_gamma                90.00
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_cell_length_a                   9.8776(6)
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_cell_measurement_temperature    298(2)
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_computing_cell_refinement       DENZO-SMN
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_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; 608 1\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    none
_exptl_crystal_description       'Irregular chunk'
_exptl_crystal_F_000             840
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_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.094
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0245(28)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_obs          0.0569
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.7277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1529
_refine_ls_wR_factor_obs         0.1407
_reflns_number_observed          1948
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_reflns_observed_criterion       I>2\s(I)
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