#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012226.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_2012226
loop_
_publ_author_name
'Vega, Daniel'
'Fern\'andez, Daniel'
'Ellena, Javier A.'
_publ_section_title
;
1-(2-{4-[[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiol-3-ylcarbonyl]
phenoxy}ethyl)piperidinium chloride
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1092
_journal_page_last               1094
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C28 H28 N O4 S 1+, Cl 1-'
_chemical_formula_sum            'C28 H28 Cl N O4 S'
_chemical_formula_weight         510.02
_chemical_melting_point          531
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.0570(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4836(3)
_cell_length_b                   13.1345(3)
_cell_length_c                   14.6532(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2537.84(10)
_exptl_crystal_density_diffrn    1.335
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig 'C28 H28 Cl1 N1 O4 S1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .44561(3) .64332(4) .46501(3) .04437(16) Uani d . 1 . . S
O7 .07769(11) .50024(14) .36978(12) .0634(4) Uani d . 1 . . O
H7 .072(3) .541(3) .315(3) .116(12) Uiso d . 1 . . H
O24 .83901(11) .88169(13) .74108(12) .0627(4) Uani d . 1 . . O
H24 .895(2) .855(2) .719(2) .090(10) Uiso d . 1 . . H
O30 .36514(11) .67186(13) .76953(10) .0610(4) Uani d . 1 . . O
O34 .73883(11) .41684(12) .98063(9) .0568(4) Uani d . 1 . . O
N41 .91353(11) .32103(12) 1.11867(10) .0386(3) Uani d . 1 . . N
H41 .9376(16) .2724(18) 1.1633(16) .054(6) Uiso d . 1 . . H
C2 .48797(13) .65797(13) .58553(12) .0387(4) Uani d . 1 . . C
C3 .41872(12) .62382(14) .63359(12) .0382(4) Uani d . 1 . . C
C4 .32688(12) .58570(13) .57403(12) .0385(4) Uani d . 1 . . C
C5 .23879(13) .54647(15) .59754(13) .0438(4) Uani d . 1 . . C
H5 .2318(16) .5433(16) .6642(16) .050(5) Uiso d . 1 . . H
C6 .15817(14) .51699(15) .52846(14) .0472(4) Uani d . 1 . . C
H6 .0942(18) .4900(18) .5428(15) .059(6) Uiso d . 1 . . H
C7 .16299(13) .52634(14) .43429(13) .0457(4) Uani d . 1 . . C
C8 .24937(14) .56207(14) .40810(13) .0441(4) Uani d . 1 . . C
H8 .2540(16) .5658(17) .3412(17) .057(6) Uiso d . 1 . . H
C9 .33121(13) .59141(13) .47930(12) .0390(4) Uani d . 1 . . C
C21 .58223(12) .71454(13) .62272(12) .0398(4) Uani d . 1 . . C
C22 .67246(14) .69809(16) .59332(13) .0451(4) Uani d . 1 . . C
H22 .6778(17) .6503(17) .5508(17) .054(6) Uiso d . 1 . . H
C23 .75932(13) .75253(16) .63245(14) .0479(4) Uani d . 1 . . C
H23 .8224(17) .7391(17) .6122(15) .052(6) Uiso d . 1 . . H
C24 .75702(14) .82442(15) .70058(14) .0473(4) Uani d . 1 . . C
C25 .66721(16) .84238(17) .72918(18) .0577(5) Uani d . 1 . . C
H25 .6681(18) .8917(19) .7756(17) .063(7) Uiso d . 1 . . H
C26 .58129(15) .78839(16) .69039(16) .0526(5) Uani d . 1 . . C
H26 .5252(19) .8033(19) .7090(17) .063(7) Uiso d . 1 . . H
C30 .43037(13) .62908(14) .73686(12) .0411(4) Uani d . 1 . . C
C31 .51762(13) .57844(14) .79920(12) .0394(4) Uani d . 1 . . C
C32 .57643(14) .50452(15) .76778(13) .0452(4) Uani d . 1 . . C
H32 .5682(17) .4927(18) .7031(17) .060(6) Uiso d . 1 . . H
C33 .65047(15) .45243(16) .82973(13) .0489(5) Uani d . 1 . . C
H33 .6897(18) .4005(19) .8076(17) .061(6) Uiso d . 1 . . H
C34 .66709(13) .47447(15) .92428(12) .0436(4) Uani d . 1 . . C
C35 .61256(15) .55134(16) .95638(13) .0493(5) Uani d . 1 . . C
H35 .6234(19) .567(2) 1.0228(19) .071(7) Uiso d . 1 . . H
C36 .53708(15) .60061(16) .89394(13) .0475(4) Uani d . 1 . . C
H36 .498(2) .6509(18) .9163(18) .067(7) Uiso d . 1 . . H
C37 .75367(16) .43115(17) 1.07855(13) .0484(5) Uani d . 1 . . C
H371 .6903(19) .4372(18) 1.0996(17) .063(7) Uiso d . 1 . . H
H372 .7918(17) .4951(18) 1.0935(15) .056(6) Uiso d . 1 . . H
C38 .80592(15) .33923(17) 1.12753(14) .0474(4) Uani d . 1 . . C
H381 .8080(18) .3458(17) 1.1962(18) .060(7) Uiso d . 1 . . H
H382 .7686(18) .280(2) 1.1055(17) .062(7) Uiso d . 1 . . H
C42 .92441(16) .27960(17) 1.02585(13) .0473(4) Uani d . 1 . . C
H421 .9118(17) .3346(16) .9804(16) .051(6) Uiso d . 1 . . H
H422 .8745(19) .225(2) 1.0106(17) .068(7) Uiso d . 1 . . H
C43 1.03302(18) .24586(18) 1.03217(17) .0579(5) Uani d . 1 . . C
H431 1.052(2) .199(2) 1.077(2) .074(8) Uiso d . 1 . . H
H432 1.0379(18) .217(2) .9706(18) .069(7) Uiso d . 1 . . H
C44 1.10570(19) .3332(2) 1.0600(2) .0686(7) Uani d . 1 . . C
H441 1.094(2) .388(2) 1.012(2) .077(8) Uiso d . 1 . . H
H442 1.173(2) .310(2) 1.0627(19) .081(8) Uiso d . 1 . . H
C45 1.09063(17) .3810(2) 1.15027(19) .0641(6) Uani d . 1 . . C
H451 1.110(2) .337(2) 1.197(2) .076(9) Uiso d . 1 . . H
H452 1.132(2) .443(2) 1.164(2) .083(8) Uiso d . 1 . . H
C46 .98120(15) .41034(16) 1.14587(16) .0523(5) Uani d . 1 . . C
H461 .9703(19) .433(2) 1.2073(19) .071(7) Uiso d . 1 . . H
H462 .9579(17) .4633(18) 1.0950(17) .055(6) Uiso d . 1 . . H
Cl1 .94827(4) .16604(4) 1.28512(3) .05178(17) Uani d . 1 . . Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0425(3) .0548(3) .0352(2) -.00617(19) .00673(18) .00249(18)
O7 .0500(8) .0718(10) .0578(9) -.0174(7) -.0130(7) -.0029(8)
O24 .0410(8) .0669(10) .0755(11) -.0123(7) .0012(7) -.0084(8)
O30 .0432(7) .0972(12) .0416(8) .0216(7) .0062(6) .0008(7)
O34 .0597(8) .0715(9) .0352(7) .0275(7) .0008(6) .0024(6)
N41 .0414(8) .0400(8) .0330(7) .0037(6) .0048(6) .0046(6)
C2 .0358(8) .0430(9) .0355(8) .0008(7) .0032(6) .0018(7)
C3 .0332(8) .0441(9) .0347(8) .0021(7) .0010(6) .0023(7)
C4 .0352(8) .0407(9) .0365(8) .0014(7) .0006(6) .0058(7)
C5 .0393(9) .0488(10) .0414(10) -.0015(7) .0043(7) .0099(8)
C6 .0381(9) .0477(10) .0526(11) -.0056(8) .0021(8) .0099(8)
C7 .0404(9) .0420(10) .0477(10) -.0033(7) -.0066(7) -.0001(8)
C8 .0449(9) .0467(10) .0369(9) -.0007(8) .0000(7) -.0017(7)
C9 .0378(8) .0386(9) .0387(9) -.0002(7) .0033(7) .0026(7)
C21 .0336(8) .0425(9) .0414(9) -.0003(7) .0037(7) .0028(7)
C22 .0426(9) .0513(11) .0416(10) -.0008(8) .0095(7) -.0024(8)
C23 .0332(8) .0604(12) .0495(10) -.0003(8) .0076(7) .0062(9)
C24 .0352(9) .0494(10) .0530(11) -.0051(7) -.0005(7) .0057(8)
C25 .0466(11) .0553(12) .0710(14) -.0069(9) .0118(10) -.0206(10)
C26 .0373(9) .0527(11) .0690(13) -.0017(8) .0139(9) -.0129(10)
C30 .0340(8) .0518(10) .0355(9) .0001(7) .0027(7) .0012(7)
C31 .0361(8) .0464(9) .0332(8) -.0002(7) .0017(6) .0000(7)
C32 .0489(10) .0548(11) .0301(8) .0077(8) .0043(7) -.0018(7)
C33 .0526(11) .0563(11) .0372(9) .0148(9) .0082(8) -.0017(8)
C34 .0393(9) .0523(11) .0361(9) .0074(8) .0013(7) .0017(7)
C35 .0539(11) .0569(11) .0325(9) .0123(9) -.0015(8) -.0065(8)
C36 .0484(10) .0525(11) .0376(9) .0128(9) .0000(7) -.0068(8)
C37 .0465(10) .0609(12) .0351(9) .0135(9) .0021(7) .0012(8)
C38 .0426(10) .0583(12) .0405(10) .0068(9) .0071(8) .0083(8)
C42 .0540(11) .0505(11) .0372(9) .0007(9) .0091(8) -.0029(8)
C43 .0657(13) .0612(13) .0501(12) .0170(11) .0191(10) .0024(10)
C44 .0494(12) .0839(18) .0765(17) .0072(12) .0221(11) .0132(13)
C45 .0436(11) .0716(15) .0721(16) -.0056(11) .0010(10) -.0044(13)
C46 .0482(11) .0490(11) .0565(12) -.0029(9) .0036(9) -.0094(9)
Cl1 .0514(3) .0605(3) .0406(3) .0017(2) .00322(19) .00827(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C9 . 1.7387(18) y
S1 C2 . 1.7496(18) y
O7 C7 . 1.371(2) y
O7 H7 . .95(4) ?
O24 C24 . 1.366(2) y
O24 H24 . .95(3) ?
O30 C30 . 1.222(2) y
O34 C34 . 1.363(2) y
O34 C37 . 1.419(2) y
N41 C46 . 1.489(3) y
N41 C42 . 1.500(2) y
N41 C38 . 1.503(2) y
N41 H41 . .92(2) ?
C2 C3 . 1.358(2) y
C2 C21 . 1.475(2) y
C3 C4 . 1.447(2) ?
C3 C30 . 1.490(2) y
C4 C5 . 1.402(2) ?
C4 C9 . 1.403(2) ?
C5 C6 . 1.377(3) ?
C5 H5 . 1.00(2) ?
C6 C7 . 1.400(3) ?
C6 H6 . .99(2) ?
C7 C8 . 1.382(3) ?
C8 C9 . 1.405(2) ?
C8 H8 . 1.00(2) ?
C21 C26 . 1.389(3) ?
C21 C22 . 1.390(3) ?
C22 C23 . 1.390(3) ?
C22 H22 . .90(2) ?
C23 C24 . 1.379(3) ?
C23 H23 . .97(2) ?
C24 C25 . 1.382(3) ?
C25 C26 . 1.376(3) ?
C25 H25 . .94(3) ?
C26 H26 . .88(3) ?
C30 C31 . 1.487(2) y
C31 C36 . 1.389(2) ?
C31 C32 . 1.391(3) ?
C32 C33 . 1.382(3) ?
C32 H32 . .94(2) ?
C33 C34 . 1.387(3) ?
C33 H33 . .96(2) ?
C34 C35 . 1.388(3) ?
C35 C36 . 1.379(3) ?
C35 H35 . .98(3) ?
C36 H36 . .95(3) ?
C37 C38 . 1.503(3) y
C37 H371 . .97(3) ?
C37 H372 . .99(2) ?
C38 H381 . 1.00(3) ?
C38 H382 . .95(3) ?
C42 C43 . 1.514(3) ?
C42 H421 . .97(2) ?
C42 H422 . .98(3) ?
C43 C44 . 1.509(4) ?
C43 H431 . .90(3) ?
C43 H432 . 1.00(3) ?
C44 C45 . 1.516(4) ?
C44 H441 . 1.00(3) ?
C44 H442 . .95(3) ?
C45 C46 . 1.513(3) ?
C45 H451 . .90(3) ?
C45 H452 . .98(3) ?
C46 H461 . .99(3) ?
C46 H462 . 1.02(2) ?