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#$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2101000
loop_
_publ_author_name
'Blake, A. J.'
'Gould, R. O.'
'Halcrow, M. A.'
'Schr\"oder, M.'
_publ_section_title
;
 Conformational studies on [16]aneS~4~. Structures of \a- and
 \b-[16]aneS~4~ ([16]aneS~4~ = 1,5,9,13-tetrathiacyclohexadecane)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              773
_journal_page_last               779
_journal_paper_doi               10.1107/S0108768193001910
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H24 S4'
_chemical_formula_weight         296.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.108(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.5605(19)
_cell_length_b                   8.124(2)
_cell_length_c                   17.662(10)
_cell_volume                     793.3(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    5.227
_exptl_crystal_density_diffrn    1.241
_cod_data_source_file            ha0116.cif
_cod_data_source_block           ha0116b
_cod_original_cell_volume        793.4
_cod_database_code               2101000
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .7216(10) .1411 .0107(2) .063(4)
C(2) .963(3) .044(2) .0695(9) .050(5)
C(3) .892(3) -.099(2) .1179(9) .053(5)
C(4) 1.103(3) -.159(3) .1736(9) .056(5)
S(5) 1.1921(8) -.0053(10) .2486(3) .055(3)
C(6) .944(3) -.035(3) .3105(10) .070(6)
C(7) .960(3) .102(3) .3677(9) .052(5)
C(8) .759(3) .083(2) .4195(8) .047(5)
S(9) .7541(9) .2469(10) .4893(3) .059(4)
C(10) .708(3) .428(3) .4306(10) .055(5)
C(11) .472(3) .430(2) .3786(9) .051(5)
C(12) .448(3) .579(3) .3253(10) .074(6)
S(13) .6523(10) .5687(10) .2525(3) .063(3)
C(14) .507(3) .418(3) .1907(9) .055(5)
C(15) .667(3) .360(3) .1327(9) .059(5)
C(16) .551(3) .228(3) .0811(9) .057(5)
H(2A) 1.0483 .1364 .1073 .0800
H(2B) 1.0913 -.0016 .0328 .0800
H(3A) .7470 -.0589 .1499 .0800
H(3B) .8293 -.1990 .0809 .0800
H(4A) 1.0499 -.2710 .2002 .0800
H(4B) 1.2558 -.1830 .1424 .0800
H(6A) .9655 -.1526 .3394 .0800
H(6B) .7708 -.0320 .2765 .0800
H(7A) 1.1335 .0972 .4015 .0800
H(7B) .9404 .2183 .3383 .0800
H(8A) .5879 .0821 .3846 .0800
H(8B) .7845 -.0327 .4494 .0800
H(10A) .8551 .4372 .3956 .0800
H(10B) .7095 .5344 .4675 .0800
H(11A) .4633 .3190 .3444 .0800
H(11B) .3239 .4308 .4134 .0800
H(12A) .2643 .5837 .2981 .0800
H(12B) .4858 .6891 .3586 .0800
H(14A) .3452 .4714 .1613 .0800
H(14B) .4595 .3145 .2242 .0800
H(15A) .8317 .3108 .1624 .0800
H(15B) .7102 .4634 .0983 .0800
H(16A) .5028 .1288 .1170 .0800
H(16B) .3895 .2810 .0515 .0800
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) S(1) C(16) 101.0(8)
S(1) C(2) C(3) 116.1(12)
C(2) C(3) C(4) 112.2(15)
C(3) C(4) S(5) 112.0(12)
C(4) S(5) C(6) 99.9(9)
S(5) C(6) C(7) 107.6(13)
C(6) C(7) C(8) 109.6(15)
C(7) C(8) S(9) 113.6(12)
C(8) S(9) C(10) 102.7(9)
S(9) C(10) C(11) 114.5(13)
C(10) C(11) C(12) 113.1(15)
C(11) C(12) S(13) 112.3(14)
C(12) S(13) C(14) 100.9(9)
S(13) C(14) C(15) 112.0(13)
C(14) C(15) C(16) 113.1(16)
S(1) C(16) C(15) 118.6(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(2) 1.790(18)
S(1) C(16) 1.789(19)
C(2) C(3) 1.52(3)
C(3) C(4) 1.53(3)
C(4) S(5) 1.848(19)
S(5) C(6) 1.87(2)
C(6) C(7) 1.50(3)
C(7) C(8) 1.52(3)
C(8) S(9) 1.817(18)
S(9) C(10) 1.806(19)
C(10) C(11) 1.52(3)
C(11) C(12) 1.53(3)
C(12) S(13) 1.81(2)
S(13) C(14) 1.774(19)
C(14) C(15) 1.50(3)
C(15) C(16) 1.50(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 326052