Tris(tetraethylammonium) tetra-μ~3~-selenido-tetrakis[(thiophenolato-<i>S</i>)iron]
Hauptmann, Ralf; Schneider, Jörg; Chen, Changneng; Henkel, Gerald; Acta Crystallographica Section C 55 (1999) 192–194; doi:10.1107/S0108270198012190

data_2008168
_publ_section_title
;
 Tris(tetraethylammonium)
 tetra-\m~3~-selenido-tetrakis[(thiophenolato-<i>S</i>)iron]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              192
_journal_page_last               194
_journal_paper_doi               10.1107/S0108270198012190
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C8 H20 N)3 [Fe4 Se4 (C6 H5 S1)4]'
_chemical_formula_moiety         '[(C2H5)4N]3[Fe4Se4(SC6H5)4]'
_chemical_formula_sum            'C48 H80 Fe4 N3 S4 Se4'
_chemical_formula_weight         1366.63
_chemical_name_systematic
;
 Tris(tetraethylammonium)tetrakis(thiophenolato-\m~3~-
 selenido-iron)
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_type_scat_source           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.490(5)
_cell_length_b                   39.314(8)
_cell_length_c                   11.808(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     11369(4)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1991a)'
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'conventional anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3279
_diffrn_reflns_theta_max         27.05
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 99
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.74
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.926
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3279
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/esd_max         -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0442P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2839
_reflns_number_total             3279
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            ln1065.cif
_cod_data_source_block           ln1065
_cod_database_code               2008168