Dinitrosyl Iron Complexes (DNICs) [L2Fe(NO)2]- (L = Thiolate): Interconversion among {Fe(NO)2}9 DNICs, {Fe(NO)2}10 DNICs, and [2Fe-2S] Clusters, and the Critical Role of the Thiolate Ligands in Regulating NO Release of DNICs
Fu-Te Tsai; Show-Jen Chiou; Ming-Che Tsai; Ming-Li Tsai; Hsiao-Wen Huang; Ming-Hsi Chiang; Wen-Feng Liaw; Inorganic Chemistry 44 (2005) 5872–5881; doi:10.1021/ic0505044

data_4309343
_publ_section_title
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Dinitrosyl Iron Complexes (DNICs) [L2Fe(NO)2]- (L = Thiolate):
Interconversion among {Fe(NO)2}9 DNICs, {Fe(NO)2}10 DNICs, and [2Fe-2S]
Clusters, and the Critical Role of the Thiolate Ligands in Regulating NO
Release of DNICs
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5872
_journal_page_last               5881
_journal_paper_doi               10.1021/ic0505044
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H38 Fe N5 O2 P2 S4'
_chemical_formula_weight         986.92
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                 108.624(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8264(11)
_cell_length_b                   10.0284(4)
_cell_length_c                   18.2538(7)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      19.79
_cell_measurement_theta_min      2.35
_cell_volume                     4653.6(3)
_computing_cell_refinement       'Bruker SAINT'
_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(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_diffrn_measurement_method       '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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44256
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         20422
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0507P)^2^+0.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                13902
_reflns_number_total             20422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505044si20050405_050731.cif
_cod_data_source_block           ic10468
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4309343