#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000432.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_2000432
loop_
_publ_author_name
'Hu, N.-H.'
'Zhang, S.-L.'
_publ_section_title
;
 Structure of thiamine bromide sesquihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1951
_journal_page_last               1954
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C12 H17 N4 O1 S1,Br1,1.5(H2 O1)'
_chemical_formula_sum            'C12 H20 Br N4 O3 S'
_[local]_cod_chemical_formula_sum_orig 'C12 H20 Br1 N4 O3 S1'
_chemical_formula_weight         372.28
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.74(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.676(2)
_cell_length_b                   24.819(7)
_cell_length_c                   12.344(3)
_cell_volume                     3274.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.62
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_F_000             1528
_[local]_cod_data_source_file    as0586.cif
_[local]_cod_data_source_block   as0586a
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br(1) .44501(8) .27574(4) 1.19675(7) .00544(4)
Br(2) .05840(10) .05601(4) .78090(10) .0831(6)
O(W1) .2983(6) .3998(3) .5770(6) .086(4)
O(W2) .5521(9) .0673(4) .4770(8) .147(6)
O(W3) -.1930(10) .4313(6) .0175(9) .134(7)
O(W3') -.112(2) .4157(9) -.054(2) .091(7)
N(1'A) .0389(7) .3285(3) .8917(5) .057(3)
C(2'A) .1069(7) .3251(3) .8288(6) .052(3)
N(3'A) .1424(6) .2799(2) .7930(5) .048(3)
C(4'A) .1086(7) .2335(3) .8247(6) .041(3)
C(5'A) .0360(7) .2319(3) .8932(6) .039(3)
C(6'A) .0043(8) .2812(3) .9221(6) .053(4)
C(21'A) .1496(9) .3774(4) .7941(7) .068(4)
N(41'A) .1451(7) .1892(3) .7871(6) .059(3)
C(35'A) -.0035(7) .1811(3) .9330(6) .044(3)
S(1A) .2950(2) .15050(10) 1.2217(2) .0650(10)
C(2A) .2047(7) .1833(3) 1.0993(6) .045(4)
N(3A) .0983(6) .1586(2) 1.0427(5) .037(3)
C(4A) .0814(7) .1118(3) 1.0950(6) .041(3)
C(5A) .1830(8) .1020(3) 1.1945(7) .058(4)
C(41A) -.0368(8) .0815(3) 1.0446(7) .061(4)
C(51A) .2080(9) .0549(4) 1.2813(8) .070(5)
C(52A) .2707(9) .0116(4) 1.2473(9) .080(5)
O(53A) .3873(7) .0262(4) 1.2521(8) .133(5)
N(1'B) .4023(6) .1532(3) .5281(5) .060(3)
C(2'B) .3325(8) .1544(4) .5904(6) .060(4)
N(3'B) .2869(6) .1978(3) .6225(5) .053(3)
C(4'B) .3146(7) .2465(3) .5887(6) .049(4)
C(5'B) .3854(7) .2497(4) .5200(6) .049(4)
C(6'B) .4276(7) .2015(4) .4938(6) .053(4)
C(21'B) .3009(9) .1018(4) .6304(8) .078(5)
N(41'B) .2691(6) .2897(3) .6212(6) .059(3)
C(35'B) .4213(7) .3015(3) .4814(6) .053(4)
S(1B) .1099(2) .34310(10) .2175(2) .0630(10)
C(2B) .2077(5) .3042(3) .3246(6) .047(3)
N(3B) .3160(4) .3272(3) .3809(4) .044(3)
C(4B) .3247(8) .3784(4) .3388(7) .055(4)
C(5B) .2180(8) .3942(4) .2496(7) .065(4)
C(41B) .4482(9) .4077(4) .3921(8) .077(5)
C(51B) .177(2) .4524(4) .1930(10) .073(9)
C(51'B) .205(3) .4390(10) .164(3) .040(10)
C(52B) .1420(10) .4445(5) .0580(10) .066(6)
C(52'B) .120(3) .4760(10) .205(3) .070(10)
O(53B) .0242(8) .4169(3) .0037(8) .075(4)
O(53'B) .010(2) .4500(10) .164(2) .097(8)
H(C6'A) -.048 .282 .968 ?
H1(C21'A) .111 .382 .704 ?
H2(C21'A) .243 .379 .820 ?
H3(C21'A) .123 .409 .828 ?
H1(N41'A) .193 .191 .740 ?
H2(N41'A) .124 .153 .808 ?
H1(C35'A) -.082 .188 .948 ?
H2(C35'A) -.029 .153 .867 ?
H(C2A) .240 .219 1.085 ?
H1(C41A) -.056 .071 .959 ?
H2(C41A) -.109 .104 1.044 ?
H3(C41A) -.032 .048 1.090 ?
H1(C51A) .126 .043 1.284 ?
H2(C51A) .264 .067 1.365 ?
H1(C52A) .213 -.001 1.162 ?
H2(C52A) .279 -.022 1.299 ?
H(C6'B) .483 .203 .450 ?
H1(C21'B) .328 .102 .720 ?
H2(C21'B) .349 .071 .613 ?
H3(C21'B) .211 .094 .593 ?
H1(N41'B) .217 .286 .665 ?
H2(N41'B) .284 .326 .600 ?
H1(C35'B) .494 .296 .457 ?
H2(C35'B) .452 .328 .551 ?
H(C2B) .180 .265 .333 ?
H1(C41B) .502 .391 .472 ?
H2(C41B) .434 .446 .405 ?
H3(C41B) .494 .404 .340 ?
H1(OW1) .210 .409 .556 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1'A) C(2'A) 1.320(10)
C(2'A_) N(3'A) 1.330(10)
N(3'A) C(4'A) 1.330(10)
C(4'A) C(5'A) 1.420(10)
C(5'A) C(6'A) 1.370(10)
C(6'A) N(1'A) 1.340(10)
C(2'A) C(21'A) 1.510(10)
C(4'A) N(41'A) 1.330(10)
C(5'A) C(35'A) 1.490(10)
C(35'A) N(3A) 1.504(8)
S(1A) C(2A) 1.666(7)
C(2A) N(3A) 1.307(9)
N(3A) C(4A) 1.380(10)
C(4A) C(5A) 1.342(9)
C(5A) S(1A) 1.710(9)
C(4A) C(41A) 1.470(10)
C(5A) C(51A) 1.530(10)
C(51A) C(52A) 1.45(2)
C(52A) O(53A) 1.390(10)
N(1'B) C(2'B) 1.330(10)
C(2'B) N(3'B) 1.330(10)
N(3'B) C(4'B) 1.360(10)
C(4'B) C(5'B) 1.410(10)
C(5'B) C(6'B) 1.380(10)
C(6'B) N(1'B) 1.340(10)
C(2'B) C(21'B) 1.490(10)
C(4'B) N(41'B) 1.330(10)
C(5'B) C(35'B) 1.490(10)
C(35'B) N(3B) 1.494(8)
S(1B) C(2B) 1.663(6)
C(2B) N(3B) 1.304(7)
N(3B) C(4B) 1.390(10)
C(4B) C(5B) 1.350(10)
C(5B) S(1B) 1.719(9)
C(4B) C(41B) 1.510(10)
C(5B) C(51B) 1.590(10)
C(51B) C(52B) 1.56(2)
C(52B) O(53B) 1.44(2)
C(5B) C(51'B) 1.50(3)
C(51'B) C(52'B) 1.58(5)
C(52'B) O(53'B) 1.35(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(4'A) C(5'A) C(35'A) 124.0(7)
C(6'A) C(5'A) C(35'A) 121.2(8)
C(5'A) C(35'A) N(3A) 111.9(6)
C(35'A) N(3A) C(2A) 122.9(6)
C(35'A) N(3A) C(4A) 121.5(6)
S(1A) C(2A) N(3A) 122.0(6)
C(2A) N(3A) C(4A) 115.4(5)
N(3A) C(4A) C(5A) 109.9(7)
C(4A) C(5A) S(1A) 112.1(7)
C(5A) S(1A) C(2A) 90.7(4)
N(3A) C(4A) C(41A) 121.2(6)
C(5A) C(4A) C(41A) 128.8(8)
S(1A) C(5A) C51A) 119.1(6)
C(4A) C(5A) C(51A) 128.9(8)
C(5A) C(51A) C(52A) 109.7(9)
C(51A) C(52A) O(53A) 113.3(9)
N(1'A) C(2'A) N(3'A) 126.2(8)
C(2'A) N(3'A) C(4'A) 117.7(8)
N(3'A) C(4'A) C(5'A) 121.4(7)
C(4'A) C(5'A) C(6'A) 114.8(7)
C(5'A) C(6'A) N(1'A) 124.5(9)
C(6'A) N(1'A) C(2'A) 115.5(7)
N(1'A) C(2'A) C(21'A) 117.3(8)
N(3'A) C(2'A) C(21'A) 116.5(8)
N(3'A) C(4'A) N(41'A) 116.1(8)
C(5'A) C(4'A) N(41'A) 122.5(7)
C(4'B) C(5'B) C(35'B) 123.5(8)
C(6'B) C(5'B) C(35'B) 120.0(9)
C(5'B) C(35'B) N(3B) 113.0(6)
C(35'B) N(3B) C(2B) 123.6(6)
C(35'B) N(3B) C(4B) 122.7(6)
S(1B) C(2B) N(3B) 112.2(6)
C(2B) N(3B) C(4B) 113.7(5)
N(3B) C(4B) C(5B) 122.8(7)
C(4B) C(5B) S(1B) 109.1(7)
C(5B) S1B) C(2B) 92.3(4)
N(3B) C(4B) C(41B) 118.5(6)
C(5B) C(4B) C(41B) 128.7(9)
S(1B) C(5B) C(51B) 120.5(7)
C(4B) C(5B) C(51B) 129.5(9)
C(5B) C(51B) C(52B) 105.0(9)
C(51B) C(52B) O(53B) 111.0(10)
S(1B) C(5B) C(51'B) 122.0(10)
C(4B) C(5B) C(51'B) 126.0(10)
C(5B) C(51'B) C(52'B) 96(3)
C(51'B) C(52'B) O(53'B) 104(3)
N(1'B) C(2'B) N(3'B) 127.1(8)
C(2'B) N(3'B) C(4'B) 117.1(8)
N(3'B) C(4'B) C(5'B) 120.4(8)
C(4'B) C(5'B) C(6'B) 116.4(8)
C(5'B) C(6'B) N(1'B) 123.8(9)
C(6'B) N(1'B) C(2'B) 115.2(8)
N(1'B) C(2'B) C(21'B) 117.6(8)
N(3'B) C(2'B) C(21'B) 115.3(9)
N(3'B) C(4'B) N(41'B) 116.9(8)
C(5'B) C(4'B) N(41'B) 122.7(8)
_cod_database_code 2000432