Bis(tetramethylammonium) tetra-μ~3~-sulfido-tetrakis[(2,2-dimethylpropanethiolato-<i>S</i>)iron]: a heterocubane complex anion with crystallographically imposed øverline{4}2<i>m</i> symmetry
Ralf Hauptmann; Jörg Schneider; Martin Köckerling; Gerald Henkel; Acta Crystallographica Section C 55 (1999) 190–192; doi:10.1107/S0108270198011718

data_2008161
_publ_section_title
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 Bis(tetramethylammonium)
 tetra-\m~3~-sulfido-tetrakis[(2,2-dimethylpropanethiolato-<i>S</i>)iron]:
 a heterocubane complex anion with crystallographically imposed
 \/overline{4}2<i>m</i> symmetry
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              190
_journal_page_last               192
_journal_paper_doi               10.1107/S0108270198011718
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C4 H12 N)2 [Fe4 S4 (C5 H11 S)4]'
_chemical_formula_moiety         'C28 H68 Fe4 N2 S8'
_chemical_formula_sum            'C28 H68 Fe4 N2 S8'
_chemical_formula_weight         912.72
_chemical_name_systematic
;
Bis(tetramethylammonium)tetra-\m~3~-sulfido-tetrakis
[(2,2-dimethylpropanethiolato-S)iron(III)]
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_type_scat_source
'International Tables for Crystallography (Vol. C)'
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4950(10)
_cell_length_b                   11.4950(10)
_cell_length_c                   19.134(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2528.3(5)
_computing_cell_refinement       'P3 Diffractometer Control Program'
_computing_data_collection
'P3 Diffractometer Control Program (Siemens, 1990)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Siemens P4RA'
_diffrn_measurement_method       '\w 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  0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1571
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'SHELXTL-Plus (Sheldrick, 1990)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.777
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         841
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0995P)^2^+2.0754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                806
_reflns_number_total             841
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            jz1305.cif
_cod_data_source_block           Ralf01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0995P)^2^+2.0754P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0995P)^2^+2.0754P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008161