#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005218.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_2005218
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume                 C52
_journal_page_first             2027
_journal_page_last              2029
_publ_section_title
;
2-Acetylpyridinium 4N-Phenylthiosemicarbazone Chloride
1.25-Hydrate footnote Alternative nomenclature:
2-[1-(4-phenylthiosemicarbazono)-ethyl]pyridinium chloride 1.25-hydrate.
;
_chemical_formula_moiety        'C14 H15 Cl N4 S , 1.25H2 O'
_chemical_formula_sum          'C14 H17.5 Cl N4 O1.25 S'
_chemical_formula_weight        329.33
_symmetry_cell_setting          tetragonal
loop_
_symmetry_equiv_pos_as_xyz
        x,y,z
        '1/2+x,y,1/2-z'
        '1/4+y,3/4-x,3/4-z'
        '1/4-y,1/4+x,1/4-z'
        '-x,-y,-z'
        '1/2-x,-y,1/2+z'
        '3/4-y,1/4+x,1/4+z'
        '3/4+y,3/4-x,3/4+z'
        '1/2+x,1/2+y,1/2+z'
        x,1/2+y,-z
        '3/4+y,1/4-x,1/4-z'
        '3/4-y,3/4+x,3/4-z'
        '1/2-x,1/2-y,1/2-z'
        '-x,1/2-y,z'
        '1/4-y,3/4+x,3/4+z'
        '1/4+y,1/4-x,1/4+z'
_symmetry_space_group_name_H-M  'I 41/a'
_cell_length_a                  32.41(1)
_cell_length_b                  32.41(1)
_cell_length_c                  6.056(3)
_cell_angle_alpha               90
_cell_angle_beta                90
_cell_angle_gamma               90
_cell_volume                    6361.8(1)
_cell_formula_units_Z           16
_exptl_crystal_density_diffrn   1.376
_exptl_crystal_density_meas     1.35
_cell_measurement_temperature   298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S               .06236(2)       .48528(3)       -.0113(1)       .0497
N1              .00124(8)       .38842(8)       .8493(4)        .046
N2              .00680(7)       .43442(7)       .4906(4)        .0401
N3              .01389(7)       .45555(8)       .2998(4)        .0433
N4              .08215(7)       .44000(8)       .3420(4)        .0467
C1              .0024(1)        .3646(1)        1.0291(6)       .0564
C2              -.0326(1)       .3581(1)        1.1485(6)       .0577
C3              -.0680(1)       .3766(1)        1.0808(6)       .054
C4              -.0684(1)       .4015(1)        .8958(5)        .0473
C5              -.03280(8)      .40746(8)       .7762(5)        .0387
C6              -.02965(8)      .43220(8)       .5726(6)        .0386
C7              .05353(8)       .45863(8)       .2203(5)        .0388
C8              .12576(8)       .43978(9)       .3073(5)        .0435
C9              .1430(1)        .42619(9)       .1128(6)        .0491
C10             .1854(1)        .4230(1)        .0979(7)        .0613
C11             .2102(1)        .4335(1)        .2724(8)        .0725
C12             .1927(1)        .4476(1)        .4629(8)        .0726
C13             .1505(1)        .4508(1)        .4841(6)        .0587
C14             -.0681(1)       .4513(1)        .4815(7)        .0589
Cl              -0.11653(2)     .33708(2)       -0.4435(1)      .054
O(1w)           .0472(1)        .2169(1)        .7526(8)        .1568
O(2w)           0               .25             .125            .2004
HN1             .0237(9)        .3912(9)        .778(5)         .053(9)
HN3             -.0068(9)       .4706(8)        .221(5)         .049(8)
HN4             .073(1)         .425(1)         .453(6)         .08(1)
H1              .0295(9)        .3528(9)        1.059(5)        .061(9)
H2              -.0326(9)       .3441(9)        1.268(6)        .054(9)
H3              -.093(1)        .373(1)         1.159(6)        .07(1)
H4              -.0915(9)       .4162(9)        .851(5)         .051(9)
H9              .1272(8)        .4182(8)        -.002(5)        .041(8)
H10             .196(1)         .4166(9)        -.030(6)        .05(1)
H11             .237(1)         .431(1)         .254(7)         .08(1)
H12             .208(1)         .454(1)         .578(5)         .08(1)
H13             .139(1)         .459(1)         .617(6)         .08(1)
H141            -.081(1)        .466(1)         .593(8)         .12(2)
H142            -.087(2)        .429(2)         .46(1)          .15(2)
H143            -.063(2)        .461(2)         .34(1)          .17(3)