#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015559
loop_
_publ_author_name
'Michel, R.'
'Kappes, M.'
'Adelmann, P.'
'Roth, G.'
_publ_section_title
;
 Preparation and Crystal Structure of C76(S8)6: A First Step towards the
 Crystallography of Higher Fullerenes
 _cod_database_code 1001668
;
_journal_name_full               'Angewandte Chemie'
_journal_page_first              1742
_journal_page_last               1746
_journal_paper_doi               10.1002/ange.19941061546
_journal_volume                  106
_journal_year                    1994
_chemical_formula_sum            'C76.588 S48'
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.8
_cell_angle_gamma                90
_cell_length_a                   10.410
_cell_length_b                   20.500
_cell_length_c                   19.480
_cell_formula_units_Z            2
_cell_volume                     4108.193
_database_code_amcsd             0011993
_exptl_crystal_density_diffrn    1.988
_cod_duplicate_entry             1001668
_cod_depositor_comments
;

2024-05-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'S12 C19.147'
_cod_database_code               9015559
_amcsd_formula_title             S48
loop_
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x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
loop_
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_atom_site_fract_y
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S2 0.76072 0.79082 0.41529 1.00000
S3 0.57240 0.75865 0.40458 1.00000
S4 0.53420 0.71481 0.30941 1.00000
S5 0.42400 0.77831 0.24402 1.00000
S6 0.54780 0.82777 0.19004 1.00000
S7 0.58940 0.91431 0.24056 1.00000
S8 0.77340 0.90450 0.29441 1.00000
S9 0.02180 0.50000 0.41960 1.00000
S10 0.94112 0.41955 0.45780 1.00000
S11 0.79318 0.38835 0.38403 1.00000
S12 0.62409 0.41919 0.41643 1.00000
S13 0.56190 0.50000 0.35995 1.00000
S14 0.91970 0.00000 0.52212 1.00000
S15 0.92150 -0.08089 0.58369 1.00000
S16 0.73375 -0.11450 0.57601 1.00000
S17 0.65740 -0.08057 0.65985 1.00000
S18 0.54800 0.00000 0.62907 1.00000
S19 0.72830 0.40639 0.70364 1.00000
S20 0.77280 0.40414 0.60485 1.00000
S21 0.76220 0.30922 0.57174 1.00000
S22 0.94550 0.27028 0.58826 1.00000
S23 0.96400 0.21964 0.67978 1.00000
S24 0.06730 0.27541 0.75588 1.00000
S25 0.93410 0.31792 0.80979 1.00000
S26 0.89880 0.41000 0.77111 1.00000
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C36 0.36000 -0.04900 0.04080 0.27600
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C70 -0.11730 -0.20150 -0.03480 0.27600
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loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011993
