Dinuclear [{Fe(NO)2}10-{Fe(NO)2}10] Dinitrosyl Iron Complex with Thiolate-CO-Bridged Ligands
Chien-Hong Chen; Show-Jen Chiou; Hsuan-Yin Chen; Inorganic Chemistry 49 (2010) 2023–2025; doi:10.1021/ic902324d

data_4315074
_publ_section_title
;
 Dinuclear [{Fe(NO)2}10-{Fe(NO)2}10] Dinitrosyl Iron Complex with
 Thiolate-CO-Bridged Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2023
_journal_page_last               2025
_journal_paper_doi               10.1021/ic902324d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C44 H48 Fe2 N6 O5 P S2'
_chemical_formula_sum            'C44 H48 Fe2 N6 O5 P S2'
_chemical_formula_weight         947.67
_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                92.4120(10)
_cell_angle_beta                 90.6990(10)
_cell_angle_gamma                93.6720(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8504(2)
_cell_length_b                   10.3598(2)
_cell_length_c                   22.6607(5)
_cell_measurement_reflns_used    47748
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     2305.43(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31712
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.8683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             986
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.024(2)
_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   1.126
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+0.5930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                5668
_reflns_number_total             8354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902324d_si_003_2.cif
_cod_data_source_block           8394
_cod_database_code               4315074