#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010461.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_2010461
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  315
_journal_page_last  318
_publ_section_title
;
Thiamin Thiothiazolone Acetone (2:1) Solvate,
C~12~H~16~N~4~OS~2~.0.5C~3~H~6~O
;
_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'
loop_
_publ_author_name
  'Shin, Whanchul'
  'Lim, Byung Chul'
_chemical_formula_moiety  'C12 H16 N4 O S2 , 0,5C3 H6 O'
_chemical_formula_sum  'C14 H19 N4 O2 S2'
_chemical_formula_weight  325.46
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
  '-x,-1/2+y,-1/2-z'
_cell_length_a  13.800(6)
_cell_length_b  7.4060(10)
_cell_length_c  16.114(3)
_cell_angle_alpha  90.
_cell_angle_beta  106.04(2)
_cell_angle_gamma  90.
_cell_volume  1582.8(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.366
_exptl_crystal_density_meas  1.37
_refine_ls_R_factor_obs  0.052
_refine_ls_wR_factor_obs  0.058
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S(1) -.04420(10)
  .4745(2) .36520(10)
  .0420(10)
  C(2) .0735(3) .5436(6) .3596(3) .0360(10)
  N(3) .0762(2) .7269(5) .3636(2) .0330(10)
  C(4) -.0105(3) .8107(6) .3740(3) .0320(10)
  C(5) -.0827(3) .6923(6) .3768(3) .0340(10)
  S(2\a) .16420(10)
  .4035(2) .35190(10)
  .0570(10)
  C(4\a) -.0134(4) 1.0116(7) .3794(4) .051(2)
  C(5\a) -.1846(3) .7262(7) .3918(3) .042(2)
  C(5\b) -.2729(3) .6911(7) .3123(3) .045(2)
  O(5\g) -.2717(2) .5153(5) .2770(2) .0460(10)
  C(3,5') .1699(3) .8239(7) .3654(3) .0390(10)
  N(1') .2818(3) .7614(5) .6060(2) .0400(10)
  C(2') .3701(3) .8422(7) .6140(3) .0370(10)
  N(3') .4017(3) .9140(5) .5506(2) .0390(10)
  C(4') .3380(3) .9097(6) .4701(3) .0330(10)
  C(5') .2410(3) .8321(6) .4550(3) .0320(10)
  C(6') .2185(3) .7604(6) .5262(3) .0350(10)
  C(2'\a) .4419(4) .8476(9) .7036(3) .056(2)
  N(4'\a) .3721(3) .9744(6) .4065(3) .0460(10)
  C(1A) .432(2) .427(3) .504(2) .119(9)
  C(2A) .5246(19) .523(3) .5354(11) .110(6)
  C(3A) .5809(16) .601(4) .4739(19) .089(7)
  O(A) .5543(13) .546(3) .6084(12) .179(7)
  H(4\a1) -.005(4) 1.068(8) .321(4) .07
  H(4\a2) .044(4) 1.055(8) .423(4) .07
  H(4\a3) -.067(5) 1.049(9) .376(4) .07
  H(5\a1) -.192(4) .646(8) .443(3) .05
  H(5\a2) -.189(4) .850(8) .413(3) .05
  H(5\b1) -.275(4) .772(7) .258(3) .06
  H(5\b2) -.345(4) .697(7) .335(3) .06
  H(5\g) -.273(4) .434(7) .314(4) .06
  H(3,5'1) .206(3) .753(7) .332(3) .05
  H(3,5'2) .151(4) .940(7) .349(3) .05
  H(6') .147(3) .697(6) .524(3) .04
  H(2'\a1) .412(4) .865(8) .752(4) .07
  H(2'\a2) .463(4) .973(8) .715(4) .07
  H(2'\a3) .499(4) .781(9) .705(4) .07
  H(4'\a1) .338(4) .980(7) .348(4) .06
  H(4'\a2) .434(4) 1.013(7) .428(4) .06
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S(1) C(2) 1.729(4) yes
  C(2) N(3) 1.360(6) yes
  N(3) C(4) 1.398(5) yes
  C(4) C(5) 1.337(6) yes
  C(5) C(5\a) 1.513(6) yes
  C(5\b) O(5\g) 1.422(6) yes
  N(1') C(2') 1.332(6) yes
  C(2') N(3') 1.327(6) yes
  N(3') C(4') 1.352(6) yes
  C(4') N(4'\a) 1.328(6) yes
  C(1A) C(2A) 1.43(4) yes
  C(2A) O(A) 1.15(3) yes
  C(4\a) H(4\a1) 1.06(6) no
  C(4\a) H(4\a3) 0.78(7) no
  C(5\a) H(5\a2) 0.99(6) no
  C(5\b) H(5\b2) 1.15(5) no
  C(3,5') H(3,5'1) 0.98(5) no
  C(6') H(6') 1.09(4) no
  C(2'\a) H(2'\a2) 0.98(6) no
  N(4'\a) H(4'\a1) 0.93(6) no
  S(1) C(5) 1.724(5) yes
  C(2) S(2\a) 1.656(4) yes
  N(3) C(3,5') 1.473(5) yes
  C(4) C(4\a) 1.492(7) yes
  C(5\a) C(5\b) 1.526(6) yes
  C(3,5') C(5') 1.506(6) yes
  N(1') C(6') 1.340(6) yes
  C(2') C(2'\a) 1.508(7) yes
  C(4') C(5') 1.415(6) yes
  C(5') C(6') 1.376(6) yes
  C(2A) C(3A) 1.53(3) yes
  C(4\a) H(4\a2) 0.96(6) no
  C(5\a) H(5\a1) 1.04(5) no
  C(5\b) H(5\b1) 1.06(5) no
  O(5\g) H(5\g) 0.85(6) no
  C(3,5') H(3,5'2) 0.92(5) no
  C(2'\a) H(2'\a1) 0.99(6) no
  C(2'\a) H(2'\a3) 0.92(6) no
  N(4'\a) H(4'\a2) 0.88(5) no
_cod_database_code 2010461