Roles of the Distinct Electronic Structures of the {Fe(NO)2}9 and {Fe(NO)2}10 Dinitrosyliron Complexes in Modulating Nitrite Binding Modes and Nitrite Activation Pathways
Fu-Te Tsai; Pei-Lin Chen; Wen-Feng Liaw; Journal of the American Chemical Society 132 (2010) 5290–5299; doi:10.1021/ja100849r

data_4102244
_publ_section_title
;
 Roles of the Distinct Electronic Structures of the {Fe(NO)2}9 and
 {Fe(NO)2}10 Dinitrosyliron Complexes in Modulating Nitrite Binding Modes
 and Nitrite Activation Pathways
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5290
_journal_page_last               5299
_journal_paper_doi               10.1021/ja100849r
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C57 H49.5 Fe N5.5 O4 P3'
_chemical_formula_weight         1024.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                77.035(2)
_cell_angle_beta                 78.6420(10)
_cell_angle_gamma                83.664(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1353(3)
_cell_length_b                   15.5214(5)
_cell_length_c                   16.7544(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     2512.16(13)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker APEX2'
_computing_publication_material  'Bruker APEX2'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43772
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         11052
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+1.9069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                9544
_reflns_number_total             11052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100849r_si_003.cif
_cod_data_source_block           091230lt_0m
_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 
;
_cod_original_formula_sum        'C57 H49.50 Fe N5.50 O4 P3'
_cod_database_code               4102244