The first unambiguous determination of a nitrosyl-to-nitrite conversion in an iron nitrosyl porphyrin
Cheng, Lin; Khan, Masood A.; Richter-Addo, George B.; Powell, Douglas R.; Chemical Communications  (2000) 2301–; doi:10.1039/b006775j

data_7111104
_publ_section_title
;
 The first unambiguous determination of a nitrosyl-to-nitrite conversion
 in an iron nitrosyl porphyrin
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2301
_journal_paper_doi               10.1039/b006775j
_journal_year                    2000
_chemical_formula_moiety         'C64 H64 Fe N9 O5'
_chemical_formula_sum            'C64 H64 Fe N9 O5'
_chemical_formula_weight         1095.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 111.519(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7905(14)
_cell_length_b                   17.6238(13)
_cell_length_c                   20.2731(16)
_cell_measurement_reflns_used    7030
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     5913.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker SMART/P4'
_diffrn_measurement_method       'phi scan frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25127
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0.19
_diffrn_standards_number         198
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     771
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1196P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2134
_reflns_number_gt                4338
_reflns_number_total             7705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006775jsup1.cif
_cod_data_source_block           n99039
_cod_database_code               7111104