<i>trans</i>-Bis(μ-2-hydroxyethanethiolato-κ^2^<i>S</i>:<i>S</i>)bis[dinitrosyliron(II)](<i>Fe</i>—<i>Fe</i>)
Lee, Hon Man; Chiou, Show-Jen; Acta Crystallographica Section E 65 (2009) m1600–; doi:10.1107/S1600536809048065

data_2224349
_publ_section_title
<i>trans</i>-Bis(\m-2-hydroxyethanethiolato-\k^2^<i>S</i>:<i>S</i>)bis[dinitrosyliron(II)](<i>Fe</i>---<i>Fe</i>)
_journal_coeditor_code           LH2939
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1600
_journal_paper_doi               10.1107/S1600536809048065
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Fe2 (C2 H5 O S)2 (N O)4]'
_chemical_formula_moiety         'C4 H10 Fe2 N4 O6 S2'
_chemical_formula_sum            'C4 H10 Fe2 N4 O6 S2'
_chemical_formula_weight         385.98
_chemical_name_systematic
;
<i>trans</i>-Bis(\m-2-hydroxyethanethiolato-
\k^2^<i>S</i>:<i>S</i>)bis[dinitrosyliron(II)](<i>Fe</i>---<i>Fe</i>)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.327(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.943(3)
_cell_length_b                   5.0070(7)
_cell_length_c                   14.931(2)
_cell_measurement_reflns_used    1286
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.4
_cell_volume                     1263.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5708
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                1240
_reflns_number_total             1597
_reflns_threshold_expression     I>2\s
_cod_data_source_file            lh2939.cif
_cod_data_source_block           I
_cod_original_cell_volume        1263.1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224349
_cod_database_fobs_code          2224349