#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2006984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006984
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  245
_journal_page_last  247
_publ_section_title
;
1,4,8,11-Tetrathiacyclotetradecan-6-one
;
loop_
_publ_author_name
  'Blake, Alexander J.'
  'Li, Wan-Sheung'
  'Sutton, Liam R.'
  'Schr\"oder, Martin'
_chemical_name_common  Keto[14]aneS~4~
_chemical_formula_moiety  'C10 H18 O S4'
_chemical_formula_sum  'C10 H18 O S4'
_chemical_formula_weight  282.48
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  4.8789(10)
_cell_length_b  15.011(3)
_cell_length_c  9.2835(19)
_cell_angle_alpha  90.00
_cell_angle_beta  99.46(3)
_cell_angle_gamma  90.00
_cell_volume  670.7(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.399
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1  -.36180(12)  -.13486(3)  .50126(6)  .02332(14) Uani d . 1 . . S
  C2  -.2901(4)  -.25059(18)  .5484(2)  .0203(5) Uani d . 1 . . C
  H2A  -.3256  -.2610  .6490  .024 Uiso calc R 1 . . H
  H2B  -.4202  -.2885  .4819  .024 Uiso calc R 1 . . H
  C3  .0055(5)  -.27885(15)  .5395(2)  .0190(5) Uani d . 1 . . C
  H3A  .1365  -.2389  .6017  .023 Uiso calc R 1 . . H
  H3B  .0381  -.2721  .4376  .023 Uiso calc R 1 . . H
  S4  .07632(12)  -.39298(4)  .59720(5)  .02174(14) Uani d . 1 . . S
  C5  -.1334(5)  -.45273(16)  .4515(2)  .0205(5) Uani d . 1 . . C
  H5A  -.1526  -.5150  .4834  .025 Uiso calc R 1 . . H
  H5B  -.3214  -.4260  .4344  .025 Uiso calc R 1 . . H
  C6  -.0240(5)  -.45398(16)  .3085(2)  .0183(5) Uani d . 1 . . C
  C7  -.1943(5)  -.51264(17)  .1935(2)  .0223(5) Uani d . 1 . . C
  H7A  -.3935  -.4992  .1919  .027 Uiso calc R 1 . . H
  H7B  -.1641  -.5756  .2239  .027 Uiso calc R 1 . . H
  S8  -.12086(12)  -.50148(3)  .01064(6)  .02270(14) Uani d . 1 . . S
  C9  -.2005(5)  -.38521(17)  -.0280(2)  .0199(5) Uani d . 1 . . C
  H9A  -.0810  -.3482  .0451  .024 Uiso calc R 1 . . H
  H9B  -.1544  -.3705  -.1252  .024 Uiso calc R 1 . . H
  C10  -.5013(5)  -.36114(15)  -.0264(2)  .0193(5) Uani d . 1 . . C
  H10A  -.5430  -.3700  .0734  .023 Uiso calc R 1 . . H
  H10B  -.6223  -.4018  -.0927  .023 Uiso calc R 1 . . H
  S11  -.58160(11)  -.24671(4)  -.08249(6)  .02265(14) Uani d . 1 . . S
  C12  -.3657(5)  -.18343(16)  .0584(3)  .0213(5) Uani d . 1 . . C
  H12A  -.1708  -.2035  .0647  .026 Uiso calc R 1 . . H
  H12B  -.3733  -.1198  .0300  .026 Uiso calc R 1 . . H
  C13  -.4504(5)  -.19208(17)  .2085(2)  .0225(5) Uani d . 1 . . C
  H13A  -.6509  -.1786  .2011  .027 Uiso calc R 1 . . H
  H13B  -.4197  -.2541  .2437  .027 Uiso calc R 1 . . H
  C14  -.2836(5)  -.12880(17)  .3171(2)  .0234(5) Uani d . 1 . . C
  H14A  -.3174  -.0671  .2809  .028 Uiso calc R 1 . . H
  H14B  -.0835  -.1416  .3206  .028 Uiso calc R 1 . . H
  O6  .1769(3)  -.41255(10)  .28700(15)  .0242(3) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1  .0239(3)  .0180(3)  .0285(3)  .0018(3)  .0058(2)  -.0054(2)
  C2  .0197(11)  .0200(12)  .0223(10)  -.0005(10)  .0061(8)  .0003(10)
  C3  .0170(11)  .0182(13)  .0213(11)  .0005(9)  .0017(9)  -.0006(8)
  S4  .0221(3)  .0229(3)  .0189(2)  .0026(2)  -.00024(19)  .0024(2)
  C5  .0198(12)  .0169(12)  .0247(11)  .0015(10)  .0037(9)  .0023(10)
  C6  .0166(10)  .0134(11)  .0237(10)  .0030(9)  -.0006(8)  .0031(8)
  C7  .0229(11)  .0183(12)  .0253(11)  -.0027(11)  .0026(9)  .0014(10)
  S8  .0246(3)  .0190(3)  .0251(3)  .0012(3)  .0058(2)  -.0055(2)
  C9  .0190(11)  .0205(13)  .0210(9)  .0005(10)  .0056(8)  .0002(9)
  C10  .0173(11)  .0198(13)  .0207(11)  -.0015(10)  .0027(9)  -.0013(9)
  S11  .0215(3)  .0250(3)  .0203(2)  .0032(3)  -.0001(2)  .0031(2)
  C12  .0194(12)  .0168(12)  .0272(12)  -.0025(10)  .0024(9)  .0016(10)
  C13  .0237(12)  .0228(13)  .0209(11)  -.0034(10)  .0029(9)  .0016(9)
  C14  .0242(12)  .0181(12)  .0270(11)  -.0016(11)  .0020(9)  .0007(10)
  O6  .0217(7)  .0266(7)  .0249(7)  -.0071(6)  .0056(6)  -.0007(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C2 . 1.812(3) ?
  S1 C14 . 1.814(2) ?
  C2 C3 . 1.519(3) ?
  C3 S4 . 1.811(2) ?
  S4 C5 . 1.796(2) ?
  C5 C6 . 1.510(3) ?
  C6 O6 . 1.205(3) ?
  C6 C7 . 1.521(3) ?
  C7 S8 . 1.800(2) ?
  S8 C9 . 1.811(3) ?
  C9 C10 . 1.514(3) ?
  C10 S11 . 1.819(2) ?
  S11 C12 . 1.808(2) ?
  C12 C13 . 1.522(3) ?
  C13 C14 . 1.521(3) ?