#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008397.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_2008397
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  547
_journal_page_last  549
_publ_section_title
;
Caesium 5-(2-cyanoethylthio)-2-thioxo-1,3-dithiole-4-thiolate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall -P_2ybc
loop_
_publ_author_name
  'Simonsen, Klaus B.'
  'Simonsen, Ole'
  'Becher, Jan'
_chemical_formula_moiety  'Cs+.C6 H4 NS5 -'
_chemical_formula_sum  'C6 H4 Cs N S5'
_chemical_formula_weight  383.310
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,1/2+y,1/2-z
  -x,-y,-z
  +x,1/2-y,1/2+z
_cell_length_a  4.7600(10)
_cell_length_b  26.181(5)
_cell_length_c  9.620(2)
_cell_angle_alpha  90.00000
_cell_angle_beta  92.8600(5)
_cell_angle_gamma  90.00000
_cell_volume  1197.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  2.126
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  .033
_refine_ls_wR_factor_obs  .044
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  Cs1 .96576(5) .736440(10)
  .34667(2) .04280(10)
  Uani ? ?
  S1 -.0463(3) .53108(5) .83860(10)
  .0573(7) Uani ? ?
  S2 .2921(3) .54647(4) .58890(10)
  .0465(5) Uani ? ?
  S3 .6430(2) .60479(5) .39390(10)
  .0464(5) Uani ? ?
  S4 .4836(2) .70932(4) .60330(10)
  .0390(5) Uani ? ?
  S5 .1805(2) .63196(4) .76000(10)
  .0429(5) Uani ? ?
  N1 .8010(10)
  .6682(2) .0544(5) .074(3) Uani ? ?
  C1 .1316(8) .5675(2) .7335(4) .040(2) Uani ? ?
  C3 .4299(8) .60530(10)
  .5372(4) .039(2) Uani ? ?
  C4 .3830(8) .64650(10)
  .6181(4) .033(2) Uani ? ?
  C6 .3840(10)
  .5929(2) .2526(4) .049(2) Uani ? ?
  C7 .5290(10)
  .5861(2) .1167(5) .050(2) Uani ? ?
  C8 .6820(10)
  .6323(2) .0788(4) .052(2) Uani ? ?
  H61 .290(10)
  .554(2) .286(6) .07(2) Uiso ? ?
  H62 .250(10)
  .624(2) .244(6) .08(2) Uiso ? ?
  H71 .700(10)
  .559(2) .129(6) .07(2) Uiso ? ?
  H72 .45(2) .587(5) .060(10)
  .18(5) Uiso ? ?
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
  Cs1 .0451(2) .0487(2) .03480(10)
  -.00400(10)
  .00320(10)
  .00360(10)
  S1 .0832(9) .0436(6) .0473(6) -.0131(5) .0268(6) .0054(5)
  S2 .0648(7) .0364(5) .0399(5) -.0082(4) .0187(5) -.0058(4)
  S3 .0460(5) .0619(6) .0326(5) -.0113(5) .0140(4) -.0069(4)
  S4 .0448(5) .0361(5) .0362(5) -.0067(4) .0040(4) .0024(4)
  S5 .0615(6) .0356(5) .0332(5) -.0010(4) .0190(4) .0009(4)
  N1 .109(4) .063(3) .052(2) -.022(3) .024(3) -.001(2)
  C1 .046(2) .042(2) .031(2) -.003(2) .0060(10)
  .0040(10)
  C3 .045(2) .043(2) .029(2) -.009(2) .0100(10)
  -.0010(10)
  C4 .037(2) .037(2) .027(2) -.0030(10)
  .0020(10)
  .0040(10)
  C6 .056(2) .058(3) .036(2) -.009(2) .011(2) -.005(2)
  C7 .069(3) .053(2) .029(2) -.012(2) .010(2) -.004(2)
  C8 .077(3) .050(2) .031(2) -.004(2) .011(2)  .000(2)
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
  Cs1 S4 . . 3.5260(10)
  ?
  Cs1 Cs1 . 1_455 4.7600(10)
  ?
  Cs1 Cs1 . 1_655 4.7600(10)
  ?
  Cs1 S4 . 1_655 3.4740(10)
  ?
  Cs1 Cs1 . 4_564 4.8620(10)
  ?
  Cs1 S4 . 4_564 3.4970(10)
  ?
  Cs1 Cs1 . 4_565 4.8620(10)
  ?
  S1 C1 . . 1.654(4) ?
  S2 C1 . . 1.711(4) ?
  S2 C3 . . 1.756(4) ?
  S3 C3 . . 1.752(4) ?
  S3 C6 . . 1.816(5) ?
  S4 C4 . . 1.720(4) ?
  S5 C1 . . 1.721(4) ?
  S5 C4 . . 1.752(4) ?
  N1 C8 . . 1.128(7) ?
  C3 C4 . . 1.355(5) ?
  C6 C7 . . 1.519(7) ?
  C6 H61 . . 1.16(5) ?
  C6 H62 . . 1.04(6) ?
  C7 C8 . . 1.467(7) ?
  C7 H71 . . 1.08(6) ?
  C7 H72 . . .60(10)
  ?