#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011682.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_2011682
loop_
_publ_author_name
'Ghosh, Sutapa'
'Jennisen, Jason D.'
'Liu, Xing-Ping'
'Uckun, Fatih M.'
_publ_section_title
;
4-(3'-Bromo-4'-hydroxyphenyl)amino-6,7-dimethoxy-1-quinazolinium chloride
methanol solvate and 4-(3'-hydroxyphenyl)amino-6,7-dimethoxy-1-quinazolinium
chloride
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              76
_journal_page_last               78
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C16 H16 N3 O3 +,Cl -'
_chemical_formula_sum            'C16 H16 Cl N3 O3'
_chemical_formula_weight         333.77
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.9540(10)
_cell_angle_beta                 99.1080(10)
_cell_angle_gamma                95.4380(10)
_cell_formula_units_Z            4
_cell_length_a                   9.4851(7)
_cell_length_b                   10.3688(8)
_cell_length_c                   15.9106(12)
_cell_measurement_temperature    297(2)
_cell_volume                     1537.3(2)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    1.442
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 .47042(6) .55496(6) .12526(4) .0561(2) Uani d . 1 . . Cl
Cl2 .35908(6) .46067(6) .37584(4) .0553(2) Uani d . 1 . . Cl
O1B 1.55278(18) .8182(2) .59034(12) .0614(6) Uani d . 1 . . O
H1B 1.566(2) .739(2) .5979(15) .048(8) Uiso d . 1 . . H
O1A 1.4646(2) .1631(2) -.07114(12) .0666(6) Uani d . 1 . . O
H1A 1.489(4) .252(3) -.086(2) .145(16) Uiso d . 1 . . H
O2B .96563(16) .18275(15) .26574(11) .0525(5) Uani d . 1 . . O
O2A 1.19491(16) .81933(16) .25909(11) .0555(5) Uani d . 1 . . O
O3B .69419(15) .17470(15) .21821(10) .0486(4) Uani d . 1 . . O
O3A .93606(16) .85820(16) .26128(10) .0542(5) Uani d . 1 . . O
N1B 1.10698(19) .63431(19) .42822(12) .0367(5) Uani d . 1 . . N
H1BB 1.160(2) .580(2) .4085(13) .043(7) Uiso d . 1 . . H
N1A 1.1690(2) .3685(2) .09807(13) .0433(5) Uani d . 1 . . N
H1AA 1.247(2) .420(2) .1167(14) .059(8) Uiso d . 1 . . H
N2B .88425(19) .68612(18) .44835(12) .0419(5) Uani d . 1 . . N
N2A .92588(19) .32322(18) .05938(12) .0418(5) Uani d . 1 . . N
N3B .6759(2) .56542(18) .37941(13) .0424(5) Uani d . 1 . . N
H3BB .571(3) .549(2) .3720(14) .065(8) Uiso d . 1 . . H
N3A .7674(2) .46258(19) .09985(13) .0390(5) Uani d . 1 . . N
H3AA .677(2) .477(2) .1034(14) .056(8) Uiso d . 1 . . H
C1B 1.4154(2) .8302(2) .55159(14) .0408(6) Uani d . 1 . . C
C1A 1.3580(3) .1542(3) -.02203(15) .0477(7) Uani d . 1 . . C
C2B 1.3655(3) .9500(2) .55532(15) .0484(7) Uani d . 1 . . C
H2BB 1.4236 1.0191 .5843 .058 Uiso calc R 1 . . H
C2A 1.2920(3) .0342(3) -.00899(17) .0595(8) Uani d . 1 . . C
H2AB 1.3201 -.0397 -.0330 .071 Uiso calc R 1 . . H
C3B 1.2288(3) .9669(2) .51575(16) .0527(7) Uani d . 1 . . C
H3BA 1.1961 1.0485 .5175 .063 Uiso calc R 1 . . H
C3A 1.1838(3) .0235(3) .03987(18) .0616(8) Uani d . 1 . . C
H3AB 1.1400 -.0582 .0486 .074 Uiso calc R 1 . . H
C4B 1.1395(2) .8657(2) .47371(15) .0471(7) Uani d . 1 . . C
H4BA 1.0473 .8783 .4473 .056 Uiso calc R 1 . . H
C4A 1.1393(3) .1310(2) .07598(16) .0534(7) Uani d . 1 . . C
H4AA 1.0669 .1229 .1093 .064 Uiso calc R 1 . . H
C5B 1.1895(2) .7453(2) .47158(14) .0344(6) Uani d . 1 . . C
C5A 1.2050(2) .2509(2) .06147(15) .0414(6) Uani d . 1 . . C
C6B 1.3283(2) .7276(2) .50907(14) .0372(6) Uani d . 1 . . C
H6BA 1.3626 .6469 .5056 .045 Uiso calc R 1 . . H
C6A 1.3150(2) .2634(2) .01377(14) .0409(6) Uani d . 1 . . C
H6AA 1.3600 .3449 .0058 .049 Uiso calc R 1 . . H
C7B .9652(2) .6049(2) .41459(13) .0335(6) Uani d . 1 . . C
C7A 1.0381(2) .4041(2) .09925(14) .0357(6) Uani d . 1 . . C
C8B .7446(2) .6606(2) .43092(16) .0448(6) Uani d . 1 . . C
H8BA .6892 .7137 .4568 .054 Uiso calc R 1 . . H
C8A .7977(2) .3567(2) .06177(15) .0440(6) Uani d . 1 . . C
H8AA .7207 .3012 .0343 .053 Uiso calc R 1 . . H
C9B .7516(2) .4757(2) .34615(14) .0342(6) Uani d . 1 . . C
C9A .8767(2) .5502(2) .14041(13) .0317(5) Uani d . 1 . . C
C10B .9008(2) .4894(2) .36653(13) .0311(5) Uani d . 1 . . C
C10A 1.0186(2) .5239(2) .14015(13) .0339(5) Uani d . 1 . . C
C11B .9762(2) .3907(2) .33836(14) .0360(6) Uani d . 1 . . C
H11A 1.0757 .3971 .3515 .043 Uiso calc R 1 . . H
C11A 1.1293(2) .6148(2) .18057(14) .0380(6) Uani d . 1 . . C
H11B 1.2245 .5996 .1811 .046 Uiso calc R 1 . . H
C12B .9045(2) .2856(2) .29185(14) .0369(6) Uani d . 1 . . C
C12A 1.0985(2) .7248(2) .21887(14) .0385(6) Uani d . 1 . . C
C13B .7533(2) .2785(2) .26771(14) .0366(6) Uani d . 1 . . C
C13A .9529(2) .7482(2) .21942(14) .0379(6) Uani d . 1 . . C
C14B .6777(2) .3728(2) .29462(14) .0370(6) Uani d . 1 . . C
H14A .5786 .3685 .2789 .044 Uiso calc R 1 . . H
C14A .8440(2) .6618(2) .18049(14) .0377(6) Uani d . 1 . . C
H14B .7489 .6770 .1806 .045 Uiso calc R 1 . . H
C15B 1.1109(2) .1689(2) .30321(18) .0660(8) Uani d . 1 . . C
H15A 1.1369 .0864 .2859 .099 Uiso calc R 1 . . H
H15B 1.1195 .1740 .3641 .099 Uiso calc R 1 . . H
H15C 1.1736 .2369 .2846 .099 Uiso calc R 1 . . H
C15A 1.3429(2) .8054(3) .26069(19) .0754(9) Uani d . 1 . . C
H15D 1.3996 .8745 .2950 .113 Uiso calc R 1 . . H
H15E 1.3644 .8086 .2037 .113 Uiso calc R 1 . . H
H15F 1.3648 .7237 .2844 .113 Uiso calc R 1 . . H
C16B .5410(2) .1570(3) .19746(16) .0620(8) Uani d . 1 . . C
H16A .5126 .0791 .1631 .093 Uiso calc R 1 . . H
H16B .5074 .2297 .1664 .093 Uiso calc R 1 . . H
H16C .5002 .1504 .2489 .093 Uiso calc R 1 . . H
C16A .7931(3) .8911(2) .26136(17) .0580(8) Uani d . 1 . . C
H16D .7957 .9689 .2954 .087 Uiso calc R 1 . . H
H16E .7386 .8217 .2847 .087 Uiso calc R 1 . . H
H16F .7489 .9049 .2041 .087 Uiso calc R 1 . . H
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
Cl1 .0276(3) .0612(5) .0800(5) .0020(3) .0125(3) -.0096(4)
Cl2 .0258(3) .0533(4) .0864(5) .0030(3) .0092(3) -.0089(4)
O1B .0386(11) .0519(13) .0836(15) -.0044(10) -.0160(10) .0030(11)
O1A .0685(14) .0686(15) .0726(14) .0327(11) .0271(11) -.0021(12)
O2B .0309(9) .0481(11) .0740(12) .0098(8) -.0064(9) -.0199(9)
O2A .0341(10) .0573(12) .0711(12) -.0064(9) .0050(9) -.0228(10)
O3B .0325(9) .0470(11) .0600(11) -.0009(8) -.0070(8) -.0149(9)
O3A .0437(10) .0492(11) .0686(12) .0080(9) .0058(9) -.0189(9)
N1B .0259(11) .0367(12) .0460(13) .0006(9) .0033(10) -.0048(10)
N1A .0254(12) .0416(13) .0612(15) .0030(10) .0036(10) -.0115(11)
N2B .0306(11) .0401(12) .0561(14) .0019(9) .0114(10) -.0032(10)
N2A .0291(11) .0408(12) .0531(13) .0033(10) -.0004(10) -.0061(10)
N3B .0268(11) .0366(13) .0636(15) .0025(10) .0072(11) -.0011(11)
N3A .0231(11) .0384(13) .0540(14) .0020(10) .0027(10) -.0024(10)
C1B .0315(14) .0458(16) .0425(15) -.0020(12) .0010(12) .0027(13)
C1A .0438(16) .0503(18) .0492(17) .0204(14) -.0004(13) -.0032(14)
C2B .0434(16) .0414(16) .0553(17) -.0078(12) .0005(13) -.0071(13)
C2A .0647(19) .0448(18) .070(2) .0234(15) .0028(16) -.0115(15)
C3B .0469(16) .0369(15) .0713(19) .0023(13) .0026(14) -.0075(14)
C3A .0582(19) .0388(17) .085(2) .0037(14) .0031(17) -.0019(16)
C4B .0349(14) .0407(16) .0622(18) .0022(12) -.0014(13) -.0025(14)
C4A .0434(16) .0451(17) .073(2) .0055(13) .0115(14) -.0013(15)
C5B .0296(13) .0343(14) .0372(14) -.0042(11) .0038(11) -.0034(11)
C5A .0321(13) .0404(16) .0498(16) .0098(12) -.0021(12) -.0081(13)
C6B .0326(13) .0344(14) .0431(15) -.0004(11) .0043(11) .0009(12)
C6A .0360(14) .0400(15) .0461(15) .0129(11) -.0004(12) -.0003(12)
C7B .0273(13) .0357(14) .0374(14) .0019(11) .0051(11) .0039(11)
C7A .0265(13) .0402(15) .0404(14) .0019(11) .0060(11) .0017(12)
C8B .0371(15) .0357(15) .0642(18) .0046(12) .0160(13) -.0038(13)
C8A .0332(14) .0398(16) .0551(17) -.0014(12) -.0016(12) -.0031(13)
C9B .0279(13) .0336(14) .0409(15) .0026(10) .0042(11) .0068(12)
C9A .0280(12) .0323(14) .0340(14) .0034(10) .0023(10) .0012(11)
C10B .0256(12) .0330(13) .0336(14) .0013(10) .0024(10) .0045(11)
C10A .0293(13) .0361(14) .0356(14) .0024(10) .0035(11) .0026(11)
C11B .0207(12) .0380(14) .0474(15) .0011(10) .0014(11) .0010(12)
C11A .0234(12) .0454(15) .0446(15) .0018(11) .0050(11) -.0051(12)
C12B .0299(13) .0356(14) .0443(15) .0041(11) .0033(11) -.0021(12)
C12A .0297(13) .0412(15) .0420(15) -.0050(11) .0033(11) -.0058(12)
C13B .0294(13) .0371(14) .0395(15) -.0007(11) -.0039(11) .0001(12)
C13A .0376(14) .0369(15) .0402(15) .0083(11) .0071(11) -.0022(12)
C14B .0236(12) .0401(14) .0450(15) .0013(11) -.0011(11) .0043(12)
C14A .0252(12) .0442(15) .0439(15) .0068(11) .0038(11) .0020(12)
C15B .0384(16) .0590(19) .097(2) .0179(14) -.0056(15) -.0186(17)
C15A .0338(16) .077(2) .109(3) -.0101(15) .0051(16) -.0304(19)
C16B .0370(15) .071(2) .0682(19) -.0067(14) -.0106(14) -.0196(16)
C16A .0531(17) .0510(17) .074(2) .0198(14) .0142(15) -.0112(15)
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
O1B C1B . 1.368(3) yes
O1A C1A . 1.370(3) yes
O2B C12B . 1.350(2) yes
O2B C15B . 1.434(3) yes
O2A C12A . 1.353(2) yes
O2A C15A . 1.421(3) yes
O3B C13B . 1.346(2) yes
O3B C16B . 1.432(2) yes
O3A C13A . 1.347(2) yes
O3A C16A . 1.430(3) yes
N1B C7B . 1.333(2) yes
N1B C5B . 1.430(3) yes
N1A C7A . 1.331(3) yes
N1A C5A . 1.436(3) yes
N2B C8B . 1.310(3) yes
N2B C7B . 1.351(3) yes
N2A C8A . 1.302(3) yes
N2A C7A . 1.356(3) yes
N3B C8B . 1.324(3) yes
N3B C9B . 1.375(3) yes
N3A C8A . 1.322(3) yes
N3A C9A . 1.381(3) yes
C1B C2B . 1.374(3) no
C1B C6B . 1.380(3) no
C1A C2A . 1.373(3) no
C1A C6A . 1.383(3) no
C2B C3B . 1.378(3) no
C2A C3A . 1.379(3) no
C3B C4B . 1.376(3) no
C3A C4A . 1.377(3) no
C4B C5B . 1.379(3) no
C4A C5A . 1.376(3) no
C5B C6B . 1.387(3) no
C5A C6A . 1.382(3) no
C7B C10B . 1.441(3) yes
C7A C10A . 1.434(3) yes
C9B C10B . 1.395(3) yes
C9B C14B . 1.396(3) yes
C9A C14A . 1.396(3) yes
C9A C10A . 1.399(3) yes
C10B C11B . 1.409(3) yes
C10A C11A . 1.408(3) yes
C11B C12B . 1.368(3) yes
C11A C12A . 1.361(3) yes
C12B C13B . 1.419(3) yes
C12A C13A . 1.426(3) yes
C13B C14B . 1.368(3) yes
C13A C14A . 1.363(3) yes