Structure and properties of binuclear nitrosyl iron complex with benzimidazole-2-thiolyl
Sanina, Nataliya; Roudneva, Tatyana; Shilov, Gennady; Morgunov, Roman; Ovanesyan, Nikolay; Aldoshin, Sergey; Dalton Transactions  (2009) 1703–1706; doi:10.1039/b818443g

data_7000662
_publ_section_title
;
 Structure and properties of binuclear nitrosyl iron complex with
 benzimidazole-2-thiolyl
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1703
_journal_page_last               1706
_journal_paper_doi               10.1039/b818443g
_journal_year                    2009
_chemical_formula_moiety         C14H10Fe2N8O4S2,2(C3H6O3)
_chemical_formula_sum            'C20 H22 Fe2 N8 O6 S2'
_chemical_formula_weight         646.28
_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                74.820(10)
_cell_angle_beta                 73.100(10)
_cell_angle_gamma                86.620(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7370(10)
_cell_length_b                   9.0720(10)
_cell_length_c                   9.0830(10)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     664.70(14)
_computing_cell_refinement       'XSCANS v2.2, 1995'
_computing_data_collection       'XSCANS v2.2, 1995'
_computing_data_reduction        'XSCANS v2.2, 1995'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  P4
_diffrn_measurement_method       theta/2theta
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.3425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                1884
_reflns_number_total             2080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818443g.txt
_cod_data_source_block           nit200
_cod_original_cell_volume        664.70(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000662