Mononitrosyl Tris(Thiolate) Iron Complex [Fe(NO)(SPh)3]-and Dinitrosyl Iron Complex [(EtS)2Fe(NO)2]-: Formation Pathway of Dinitrosyl Iron Complexes (DNICs) from Nitrosylation of Biomimetic Rubredoxin [Fe(SR)4]2-/1-(R = Ph, Et)
Lu, Tsai-Te; Chiou, Show-Jen; Chen, Chun-Yu; Liaw, Wen-Feng; Inorganic Chemistry 45 (2006) 8799–8806; doi:10.1021/ic061439g

data_4333112
_publ_section_title
;
 Mononitrosyl Tris(Thiolate) Iron Complex [Fe(NO)(SPh)3]-and Dinitrosyl
 Iron Complex [(EtS)2Fe(NO)2]-:&#x00A0; Formation Pathway of Dinitrosyl
 Iron Complexes (DNICs) from Nitrosylation of Biomimetic Rubredoxin
 [Fe(SR)4]2-/1-(R = Ph, Et)
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8799
_journal_page_last               8806
_journal_paper_doi               10.1021/ic061439g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C80 H80 Fe2 N6 O4 P4 S4'
_chemical_formula_weight         1553.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3429(9)
_cell_length_b                   9.8941(3)
_cell_length_c                   29.1480(10)
_cell_measurement_reflns_used    2918
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     7597.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1254
_diffrn_reflns_av_sigmaI/netI    0.1883
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54508
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.94673
_exptl_absorpt_correction_T_min  0.89273
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       COLUMN
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00000(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         17046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          8.022
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                10113
_reflns_number_total             17046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061439gsup2.cif
_cod_data_source_block           06fe28m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4333112