data_2200294
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o505
_journal_page_last  o507
_publ_section_title
;
Icosane-1,20-dithiol
;
loop_
_publ_author_name
  'Naotake Nakamura'
  'Kenjiro Uno'
  'Yoshihiro Ogawa'
_chemical_formula_moiety  'C20 H42 S2'
_chemical_formula_sum  'C20 H42 S2'
_chemical_formula_iupac  'C20 H42 S2'
_chemical_formula_weight  346.67
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a  4.2261(6)
_cell_length_b  5.4283(6)
_cell_length_c  23.819(3)
_cell_angle_alpha  87.430(10)
_cell_angle_beta  86.560(10)
_cell_angle_gamma  83.370(10)
_cell_volume  541.40(10)
_cell_formula_units_Z  1
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.063
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 1.3470(2)  -.28020(10)
  .05060(3)  .0784(2) Uani d . 1.00 . . S
  C1 1.1699(6)  .0041(5)  .08170(10)  .0626(7) Uani d . 1.00 . . C
  C2 1.0508(6)  -.0239(5)  .14241(9)  .0563(7) Uani d . 1.00 . . C
  C3  .9202(6)  .2219(4)  .16753(9)  .0534(6) Uani d . 1.00 . . C
  C4  .7989(6)  .1982(4)  .22849(9)  .0546(7) Uani d . 1.00 . . C
  C5  .6752(6)  .4440(4)  .25398(9)  .0530(6) Uani d . 1.00 . . C
  C6  .5533(6)  .4242(4)  .31487(9)  .0531(6) Uani d . 1.00 . . C
  C7  .4287(6)  .6702(4)  .34032(9)  .0524(6) Uani d . 1.00 . . C
  C8  .3073(6)  .6504(4)  .40118(9)  .0520(6) Uani d . 1.00 . . C
  C9  .1840(6)  .8966(4)  .42645(9)  .0523(6) Uani d . 1.00 . . C
  C10  .0616(6)  .8770(4)  .48742(9)  .0519(6) Uani d . 1.00 . . C
  H1a 1.3258  .1176  .0796  .0752 Uiso calc . 1.00 . . H
  H1b  .9946  .0700  .0604  .0752 Uiso calc . 1.00 . . H
  H1s 1.122(8)  -.393(6)  .0500(10)
  .0942 Uiso d T 1.00 . . H
  H2a  .8860  -.1296  .1445  .0675 Uiso calc . 1.00 . . H
  H2b 1.2226  -.0971  .1637  .0675 Uiso calc . 1.00 . . H
  H3a 1.0856  .3272  .1653  .0641 Uiso calc . 1.00 . . H
  H3b  .7490  .2948  .1460  .0641 Uiso calc . 1.00 . . H
  H4a  .6305  .0959  .2306  .0655 Uiso calc . 1.00 . . H
  H4b  .9689  .1220  .2498  .0655 Uiso calc . 1.00 . . H
  H5a  .8440  .5462  .2517  .0636 Uiso calc . 1.00 . . H
  H5b  .5054  .5199  .2325  .0636 Uiso calc . 1.00 . . H
  H6a  .3849  .3218  .3172  .0638 Uiso calc . 1.00 . . H
  H6b  .7232  .3488  .3363  .0638 Uiso calc . 1.00 . . H
  H7a  .5970  .7728  .3379  .0630 Uiso calc . 1.00 . . H
  H7b  .2586  .7455  .3189  .0630 Uiso calc . 1.00 . . H
  H8a  .1386  .5483  .4036  .0624 Uiso calc . 1.00 . . H
  H8b  .4772  .5748  .4226  .0624 Uiso calc . 1.00 . . H
  H9a  .3529  .9986  .4241  .0628 Uiso calc . 1.00 . . H
  H9b  .0144  .9724  .4049  .0628 Uiso calc . 1.00 . . H
  H10a  -.1111  .7787  .4905  .0624 Uiso calc . 1.00 . . H
  H10b  .2284  .8018  .5097  .0624 Uiso calc . 1.00 . . H
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  .0960(6)  .0717(5)  .0627(4)  .0077(4)  .0184(3)  -.0224(3)
  C1  .075(2)  .0630(10)
  .0460(10)
  .0020(10)
  .0100(10)
  -.0090(10)
  C2  .0650(10)
  .0590(10)
  .0410(10)
  .0040(10)
  .0060(10)
  -.0066(10)
  C3  .0600(10)
  .0540(10)
  .0430(10)
  .0040(10)
  .0075(10)  -.0077(9)
  C4  .0620(10)
  .0560(10)
  .0420(10)
  .0050(10)
  .0070(10)
  -.0079(10)
  C5  .0600(10)
  .0550(10)
  .0410(10)
  .0040(10)
  .0071(10)  -.0080(9)
  C6  .0620(10)
  .0540(10)
  .0400(10)
  .0030(10)
  .0070(10)
  -.0082(9)
  C7  .0600(10)
  .0540(10)
  .0400(10)
  .0040(10)
  .0064(10)  -.0079(9)
  C8  .0600(10)
  .0520(10)
  .0400(10)
  .0050(10)
  .0066(10)  -.0083(9)
  C9  .0600(10)
  .0530(10)
  .0410(10)
  .0040(10)
  .0080(10)  -.0084(9)
  C10  .0590(10)
  .0540(10)
  .0390(10)
  .0050(10)
  .0061(10)  -.0071(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C1 . . 1.806(3) no
  C1 C2 . . 1.509(3) no
  C2 C3 . . 1.518(3) no
  C3 C4 . . 1.515(3) no
  C4 C5 . . 1.515(3) no
  C5 C6 . . 1.513(3) no
  C6 C7 . . 1.516(3) no
  C7 C8 . . 1.512(3) no
  C8 C9 . . 1.514(3) no
  C9 C10 . . 1.515(3) no
  C10 C10 . 2_576 1.512(4) no