New Members of a Class of Iron-Thiolate-Nitrosyl Compounds: Trinuclear Iron-Thiolate-Nitrosyl Complexes Containing Fe3S6 Core
I-Jui Hsu; Chung-Hung Hsieh; Shyue-Chu Ke; Kuo-An Chiang; Jenn-Min Lee; Jin-Ming Chen; Ling-Yun Jang; Gene-Hsiang Lee; Yu Wang; Wen-Feng Liaw; Journal of the American Chemical Society 129 (2007) 1151–1159; doi:10.1021/ja065401e

data_4109041
_publ_section_title
;
 New Members of a Class of Iron-Thiolate-Nitrosyl Compounds: Trinuclear
 Iron-Thiolate-Nitrosyl Complexes Containing Fe3S6 Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1151
_journal_page_last               1159
_journal_paper_doi               10.1021/ja065401e
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C18 H12 Fe3 N3 O3 S6'
_chemical_formula_weight         678.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.435(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1440(3)
_cell_length_b                   17.4190(5)
_cell_length_c                   14.4173(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      45.00
_cell_measurement_theta_min      1.84
_cell_volume                     2289.50(12)
_computing_cell_refinement       EVALCCD
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        EVALCCD
_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      120(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20410
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.466
_refine_ls_extinction_coef       0.0178(10)
_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   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                4592
_reflns_number_total             5263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065401esi20060727_064148.cif
_cod_data_source_block           ic8124
_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_database_code               4109041