Facile Nitrite Reduction and Conversion Cycle of {Fe(NO)}6/7 Species: Chemistry of Iron N-Confused Porphyrin Complexes via Protonation/Deprotonation
Wei-Min Ching; Chuan-Hung Chuang; Chih-Wei Wu; Chih-Hsiung Peng; Chen-Hsiung Hung; Journal of the American Chemical Society 131 (2009) 7952–7953; doi:10.1021/ja901796j

data_4104539
_publ_section_title
;
 Facile Nitrite Reduction and Conversion Cycle of {Fe(NO)}6/7 Species:
 Chemistry of Iron N-Confused Porphyrin Complexes via
 Protonation/Deprotonation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7952
_journal_page_last               7953
_journal_paper_doi               10.1021/ja901796j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C44 H28 Cl Fe N5 O5'
_chemical_formula_weight         798.01
_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                 98.775(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8963(5)
_cell_length_b                   9.6917(3)
_cell_length_c                   22.5515(7)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.47
_cell_volume                     3433.67(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22510
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.9033
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0757P)^2^+2.5522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                4175
_reflns_number_total             6000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901796j_si_003.cif
_cod_data_source_block           i10468mp
_cod_database_code               4104539