Photochemistry of the Dinitrosyl Iron Complex [S5Fe(NO)2]- Leading to Reversible Formation of [S5Fe(μ-S)2FeS5]2-: Spectroscopic Characterization of Species Relevant to the Nitric Oxide Modification and Repair of [2Fe-2S] Ferredoxins
Ming-Li Tsai; Chiao-Chun Chen; I-Jui Hsu; Shyue-Chu Ke; Chung-Hung Hsieh; Kuo-An Chiang; Gene-Hsiang Lee; Yu Wang; Jin-Ming Chen; Jyh-Fu Lee; Wen-Feng Liaw; Inorganic Chemistry 43 (2004) 5159–5167; doi:10.1021/ic0494915

data_4311407
_publ_section_title
;
 Photochemistry of the Dinitrosyl Iron Complex [S5Fe(NO)2]- Leading to
 Reversible Formation of [S5Fe(\m-S)2FeS5]2-: Spectroscopic
 Characterization of Species Relevant to the Nitric Oxide Modification and
 Repair of [2Fe-2S] Ferredoxins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5159
_journal_page_last               5167
_journal_paper_doi               10.1021/ic0494915
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H30 Fe N3 O2 P2 S5'
_chemical_formula_weight         814.72
_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                112.0027(5)
_cell_angle_beta                 90.6617(4)
_cell_angle_gamma                91.1990(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5096(1)
_cell_length_b                   12.5288(1)
_cell_length_c                   15.1664(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.45
_cell_volume                     1850.74(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w 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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36066
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0086(8)
_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   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0573P)^2^+0.2731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                5693
_reflns_number_total             8456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494915si20040420_072058.cif
_cod_data_source_block           ic9413
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4311407