Bonding, Structure, and Energetics of Gaseous E82+ and of Solid E8(AsF6)2 (E = S, Se)
T. Stanley Cameron; Robert J. Deeth; Isabelle Dionne; Hongbin Du; H. Donald B. Jenkins; Ingo Krossing; Jack Passmore; Helen K. Roobottom; Inorganic Chemistry 39 (2000) 5614–5631; doi:10.1021/ic990760e

data_4321674
_publ_contact_author_address
;
Deparment of Chemistry
University of New Brunswick
Fredericton, N.B. E3B 5A3
Canada
;
_publ_contact_author_email       '  Passmore@unb.ca '
_publ_contact_author_fax         ' (506) 453-4981 '
_publ_contact_author_name        ' Jack Passmore'
_publ_contact_author_phone       ' (506) 453-4781 '
_publ_section_title
;
 Bonding, Structure, and Energetics of Gaseous E82+ and of Solid E8(AsF6)2
 (E = S, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5614
_journal_page_last               5631
_journal_paper_doi               10.1021/ic990760e
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'As2 F12 S8'
_chemical_formula_weight         634.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
?
;
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_cell_angle_beta                 108.12(1)
_cell_angle_gamma                90
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_cell_length_a                   14.986(2)
_cell_length_b                   13.396(2)
_cell_length_c                   16.351(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      17.5
_cell_volume                     3119.7(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
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_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
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_exptl_absorpt_correction_type   '\y scans (North,Phillips & Matthews, 1968)'
_exptl_crystal_colour            'dark red '
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
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_refine_diff_density_max         0.58
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                2516
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_cod_data_source_file            ic990760e.cif
_cod_data_source_block           '_S82+_(AsF6-)2____________'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'As2 F12 S8 '
_cod_database_code               4321674