#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000687
loop_
_publ_author_name
'Cheung, K.-K.'
'Echevarria, A.'
'Galembeck, S.'
'Maciel, M. A. M.'
'Miller, J.'
'Rumjanek, V. M.'
'Simas, A. M.'
_publ_section_title
;
 Mesoionic compounds. 3. Structure of the hydrochloride of
 5(4-methoxyphenyl)-4-phenyl-1,3,4-thiadiazolium-2-phenylaminide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1471
_journal_page_last               1474
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C21 H18 Cl N3 O S'
_chemical_formula_weight         395.91
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.809(4)
_cell_length_b                   12.207(2)
_cell_length_c                   19.772(5)
_cell_volume                     3815.6(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.32
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1648
_[local]_cod_data_source_file    hu0407.cif
_[local]_cod_data_source_block   hu0407a
_[local]_cod_chemical_formula_sum_orig 'C21 H18 Cl1 N3 O1 S1'
_cod_original_cell_volume        3815.5(14)
_cod_database_code               2000687
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .45537(8) .22182(9) .04311(6)
S(1) .12036(7) .01564(8) .50847(5)
O(1) .3076(2) .2852(2) .25710(10)
N(3) .1139(2) .1500(2) .6103(2)
N(4) .1473(2) .2031(2) .5539(2)
N(6) .0654(2) -.0282(3) .6349(2)
C(1) .3765(3) .3605(3) .2576(2)
C(2) .0969(3) .0486(3) .5932(2)
C(5) .1566(3) .1467(3) .4979(2)
C(7) .0582(3) -.0230(3) .7054(2)
C(8) .0914(3) .0592(3) .7453(2)
C(9) .0830(3) .0533(4) .8152(2)
C(10) .0410(3) -.0339(4) .8447(2)
C(11) .0088(3) -.1168(4) .8044(2)
C(12) .0175(3) -.1123(3) .7352(2)
C(13) .1615(3) .3199(3) .5647(2)
C(14) .1220(3) .3929(3) .5212(2)
C(15) .1308(3) .5044(3) .5348(2)
C(16) .1775(3) .5393(3) .5903(2)
C(17) .2164(3) .4642(3) .6317(2)
C(18) .2093(3) .3530(3) .6189(2)
C(19) .1971(2) .1841(3) .4358(2)
C(20) .1670(3) .1495(3) .3729(2)
C(21) .2061(3) .1840(4) .3145(2)
C(22) .2754(2) .2530(3) .3179(2)
C(23) .3080(3) .2845(3) .3792(2)
C(24) .2684(2) .2511(3) .4376(2)
H1A .393 .376 .212
H1B .360 .426 .279
H1C .423 .329 .281
HN6 .043 -.096 .611
H8 .120 .119 .725
H9 .106 .110 .843
H10 .034 -.037 .892
H11 -.019 -.177 .825
H12 -.004 -.170 .708
H14 .090 .368 .484
H15 .105 .557 .506
H16 .182 .615 .600
H17 .248 .489 .669
H18 .237 .301 .647
H20 .120 .102 .370
H21 .185 .161 .272
H22 .357 .329 .381
H24 .290 .274 .480
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(2) 1.764(5)
S(1) C(5) 1.713(4)
O(1) C(1) 1.425(5)
O(1) C(22) 1.364(5)
N(3) N(4) 1.393(4)
N(3) C(2) 1.310(5)
N(4) C(5) 1.312(5)
N(4) C(13) 1.459(5)
N(6) C(2) 1.344(6)
N(6) C(7) 1.402(5)
N(6) HN6 1.009(3)
C(1) H1A 0.950(5)
C(1) H1B 0.950(4)
C(1) H1C 0.951(5)
C(5) C(19) 1.457(5)
C(7) C(8) 1.380(6)
C(7) C(12) 1.396(6)
C(8) C(9) 1.389(6)
C(8) H8 0.951(4)
C(9) C(10) 1.384(7)
C(9) H9 0.950(5)
C(10) C(11) 1.385(6)
C(10) H10 0.951(4)
C(11) C(12) 1.376(6)
C(11) H11 0.950(5)
C(12) H12 0.951(4)
C(13) C(14) 1.386(5)
C(13) C(18) 1.372(5)
C(14) C(15) 1.394(5)
C(14) H14 0.950(4)
C(15) C(16) 1.390(6)
C(15) H15 0.951(4)
C(16) C(17) 1.375(6)
C(16) H16 0.951(4)
C(17) C(18) 1.386(6)
C(17) H17 0.950(4)
C(18) H18 0.950(5)
C(19) C(20) 1.397(6)
C(19) C(24) 1.394(5)
C(20) C(21) 1.377(6)
C(20) H20 0.951(4)
C(21) C(22) 1.383(6)
C(21) H21 0.951(4)
C(22) C(23) 1.373(6)
C(23) C(24) 1.375(6)
C(23) H22 0.950(4)
C(24) H24 0.951(4)