#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100787.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_2100787
loop_
_publ_author_name
'Caria, M. R.'
'Mohamed, R.'
_publ_section_title
;
 Positive indentification of two orthorhombic polymorphs of
 sulfamerazine (C~11~H~12~N~4~O~2~S), their thermal analyses and
 structural comparison
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              492
_journal_page_last               498
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C11 H12 N4 O2 S1'
_chemical_formula_weight         264.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_formula_units_Z            8
_cell_length_a                   14.474(2)
_cell_length_b                   21.953(2)
_cell_length_c                   8.2030(10)
_cell_volume                     2606.5(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.237
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      1.340(10)
_exptl_crystal_F_000             1104
_[local]_cod_data_source_file    ab0256.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .0189(3) .7347(2) -.1855(5) .0360(10)
C(2) -.0718(3) .7555(2) -.1837(6) .0390(10)
C(3) -.1172(3) .7654(2) -.3279(6) .0420(10)
C(4) -.0732(4) .7562(3) -.4768(6) .048(2)
C(5) .0179(4) .7352(3) -.4777(6) .055(2)
C(6) .0632(3) .7246(3) -.3332(6) .050(2)
N(7) -.1203(4) .7650(3) -.6179(6) .074(2)
S(8) .07780(10) .7209 -.00540(10) .038000
O(9) .0357(3) .7554(2) .1214(4) .0510(10)
O(10) .1751(2) .7279(2) -.0331(5) .0500(10)
N(11) .0686(3) .6479(2) .0351(6) .0470(10)
C(12) -.0131(3) .6172(2) .0630(6) .041(2)
N(13) -.0899(3) .6485(2) .0842(5) .047(2)
C(14) -.1669(4) .6169(3) .1135(8) .057(2)
C(15) -.1634(4) .5541(3) .1252(12) .084(3)
C(16) -.0807(5) .5260(3) .0970(13) .088(3)
N(17) -.0033(3) .5571(2) .0675(7) .061(2)
C(18) -.2540(4) .6527(4) .1347(11) .082(3)
C(19) .2065(3) .4035(2) .1779(5) .0360(10)
C(20) .2958(3) .3796(2) .1808(6) .0400(10)
C(21) .3403(3) .3727(3) .3249(6) .0400(10)
C(22) .2984(4) .3881(2) .4723(6) .043(2)
C(23) .2081(4) .4118(3) .4673(6) .047(2)
C(24) .1637(3) .4190(3) .3231(6) .045(2)
N(25) .3432(3) .3816(3) .6161(6) .058(2)
S(26) .14740(10) .41350(10) -.00430(10) .039000
O(27) .1899(3) .3784(2) -.1279(4) .0520(10)
O(28) .0502(2) .4071(2) .0234(4) .0510(10)
N(29) .1564(3) .4863(2) -.0498(6) .0460(10)
C(30) .2383(3) .5186(2) -.0725(7) .045(2)
N(31) .3154(3) .4871(2) -.0888(5) .0460(10)
C(32) .3926(4) .5200(3) -.1116(7) .055(2)
C(33) .3904(4) .5818(3) -.1186(10) .078(3)
C(34) .3065(4) .6098(3) -.0979(12) .082(3)
N(35) .2278(3) .5783(2) -.0713(7) .060(2)
C(36) .4798(4) .4843(4) -.1288(10) .078(3)
H(2) -.1038(3) .7631(2) -.0776(6) .073(10)
H(3) -.1831(3) .7792(2) -.3260(6) .073(10)
H(5) .0500(4) .7277(3) -.5837(6) .073(10)
H(6) .1285(3) .7095(3) -.3344(6) .073(10)
H(71) -.172(4) .785(3) -.622(8) .059(12)
H(72) -.080(4) .769(3) -.693(8) .059(12)
H(11) .1269(3) .6236(2) .0400(6) .200000
H(15) -.2198(4) .5299(3) .1527(12) .124(15)
H(16) -.0781(5) .4805(3) .0986(13) .124(15)
H(181) -.3106(4) .6274(4) .1511(11) .124(15)
H(182) -.2660(4) .6839(4) .0484(11) .124(15)
H(183) -.2376(4) .6736(4) .2391(11) .124(15)
H(20) .3271(3) .3677(2) .0768(6) .055(8)
H(21) .4046(3) .3560(3) .3256(6) .055(8)
H(23) .1762(4) .4233(3) .5710(6) .055(8)
H(24) .0994(3) .4357(3) .3215(6) .055(8)
H(251) .398(5) .365(3) .622(8) .065(12)
H(252) .310(4) .391(3) .718(8) .065(12)
H(29) .0974(3) .5096(2) -.0622(6) .200000
H(33) .4479(4) .6060(3) -.1377(10) .142(16)
H(34) .3034(4) .6553(3) -.1031(12) .142(16)
H(361) .5331(4) .5121(4) -.1504(10) .142(16)
H(362) .4709(4) .4565(4) -.2240(10) .142(16)
H(363) .4926(4) .4596(4) -.0289(10) .142(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.390(6)
C(1) C(6) 1.389(6)
C(1) S(8) 1.732(4)
C(2) C(3) 1.371(7)
C(3) C(4) 1.391(7)
C(4) C(5) 1.399(8)
C(4) N(7) 1.357(7)
C(5) C(6) 1.374(7)
S(8) O(9) 1.424(4)
S(8) O(10) 1.435(3)
S(8) N(11) 1.642(4)
N(11) C(12) 1.379(6)
C(12) N(13) 1.317(6)
C(12) N(17) 1.330(6)
N(13) C(14) 1.334(7)
C(14) C(15) 1.383(9)
C(14) C(18) 1.496(9)
C(15) C(16) 1.365(10)
C(16) N(17) 1.335(9)
C(19) C(20) 1.397(6)
C(19) C(24) 1.385(7)
C(19) S(26) 1.736(4)
C(20) C(21) 1.354(7)
C(21) C(22) 1.394(7)
C(22) C(23) 1.407(8)
C(22) N(25) 1.354(7)
C(23) C(24) 1.355(7)
S(26) O(27) 1.414(4)
S(26) O(28) 1.431(3)
S(26) N(29) 1.646(5)
N(29) C(30) 1.394(6)
C(30) N(31) 1.320(6)
C(30) N(35) 1.319(6)
N(31) C(32) 1.344(7)
C(32) C(33) 1.358(9)
C(32) C(36) 1.492(9)
C(33) C(34) 1.372(9)
C(34) N(35) 1.350(8)