#------------------------------------------------------------------------------
#$Date: 2012-01-03 19:19:20 +0000 (Tue, 03 Jan 2012) $
#$Revision: 31979 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006316.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_2006316
loop_
_publ_author_name
'Chunqiu P. Lai'
'Liu Bo'
'Songping D. Huang'
_publ_section_title
;
 4-Amino-2-chloro-6,7-dimethoxyquinazoline Methanol Solvate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              906
_journal_page_last               907
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C10 H10 Cl N3 O2 .CH3 OH'
_chemical_formula_sum            'C11 H14 Cl N3 O3'
_chemical_formula_weight         271.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.34(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.254(4)
_cell_length_b                   11.914(2)
_cell_length_c                   14.953(2)
_cell_measurement_temperature    295.2
_cell_volume                     1271.3(6)
_diffrn_ambient_temperature      295.2
_exptl_crystal_density_diffrn    1.419
_refine_ls_R_factor_obs          .0416
_refine_ls_wR_factor_obs         .0546
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C11 H14 Cl N3 O3 '
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006316
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
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
Cl .0389(3) .0666(4) .0646(4) -.0105(3) -.0166(2) .0067(3)
O1 .0313(8) .0543(9) .0524(8) -.0103(6) -.0038(6) -.0009(7)
O2 .0401(8) .0570(10) .0605(9) -.0231(7) .0048(7) .0068(7)
O3 .0830(10) .0497(10) .0475(9) -.0014(8) -.0099(8) .0026(7)
N1 .0323(8) .0410(9) .0403(9) -.0041(7) -.0006(7) .0026(7)
N2 .0304(8) .0395(9) .0438(9) -.0079(7) .0004(7) .0007(7)
N3 .0355(9) .0440(10) .0543(10) -.0132(7) -.0038(7) .0113(8)
C1 .0287(9) .0430(10) .0410(10) -.0026(8) -.0020(8) -.0044(9)
C2 .0313(9) .0351(10) .0401(10) -.0046(7) .0037(8) -.0013(8)
C3 .0327(10) .0400(10) .0371(10) -.0042(8) .0000(8) .0010(8)
C4 .0288(9) .0430(10) .0380(10) -.0075(8) .0009(8) -.0068(8)
C5 .0370(10) .0420(10) .0420(10) -.0128(8) .0093(8) -.0051(9)
C6 .0380(10) .0400(10) .0410(10) -.0068(8) .0050(8) .0036(9)
C7 .0316(10) .0374(10) .0351(9) -.0040(8) .0028(7) -.0023(8)
C8 .0311(9) .0345(10) .0360(10) -.0061(7) .0034(8) -.0033(8)
C9 .0360(10) .0570(10) .0610(10) -.0031(10) -.0097(10) .0010(10)
C10 .0550(10) .0560(10) .0670(10) -.0220(10) .0140(10) .0080(10)
C11 .078(2) .0520(10) .074(2) -.0020(10) .0030(10) .0030(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Cl .65778(8) .29803(5) .69942(4) .0600(2) Uani
O1 -.3714(2) .22500(10) .41940(10) .0475(4) Uani
O2 -.2898(2) .06630(10) .53430(10) .0532(4) Uani
O3 .4567(3) .04760(10) .77350(10) .0630(5) Uani
N1 .3323(2) .21380(10) .63570(10) .0388(4) Uani
N2 .4266(2) .37820(10) .56340(10) .0387(4) Uani
N3 .2432(2) .45960(10) .44080(10) .0462(5) Uani
C1 .4443(3) .2949(2) .62360(10) .0386(5) Uani
C2 .2644(3) .3803(2) .50390(10) .0359(5) Uani
C3 -.0592(3) .3030(2) .45480(10) .0375(5) Uani
C4 -.1917(3) .2262(2) .46640(10) .0372(5) Uani
C5 -.1482(3) .1394(2) .53170(10) .0397(5) Uani
C6 .0246(3) .1355(2) .58620(10) .0398(5) Uani
C7 .1610(3) .2170(2) .57690(10) .0351(5) Uani
C8 .1205(3) .2995(2) .51040(10) .0342(5) Uani
C9 -.4196(3) .3111(2) .3541(2) .0539(6) Uani
C10 -.2602(3) -.0211(2) .5995(2) .0587(7) Uani
C11 .3555(4) -.0496(2) .7524(2) .0695(8) Uani
H1 -.0878 .3591 .4094 .0451 Uani
H2 .0535 .0777 .6303 .0480 Uani
H3 .3314 .5067 .4388 .0552 Uani
H4 .1401 .4638 .4022 .0552 Uani
H5 -.4006 .3821 .3833 .0648 Uani
H6 -.3451 .3056 .3090 .0648 Uani
H7 -.5480 .3035 .3270 .0648 Uani
H8 -.3664 -.0692 .5911 .0706 Uani
H9 -.1532 -.0629 .5926 .0706 Uani
H10 -.2421 .0102 .6589 .0706 Uani
H11 .2317 -.0397 .7616 .0840 Uani
H12 .3544 -.0690 .6905 .0840 Uani
H13 .4129 -.1087 .7902 .0840 Uani
H14 .4238 .1033 .7288 .0807 Uani
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl C1 ? ? 1.748(2) yes
O1 C4 ? ? 1.366(2) yes
O1 C9 ? ? 1.416(3) yes
O2 C5 ? ? 1.353(2) yes
O2 C10 ? ? 1.416(3) yes
O3 C11 ? ? 1.377(3) no
N1 C1 ? ? 1.296(3) yes
N1 C7 ? ? 1.388(2) yes
N2 C1 ? ? 1.330(3) yes
N2 C2 ? ? 1.342(2) yes
N3 C2 ? ? 1.325(2) yes
C2 C8 ? ? 1.436(3) no
C3 C4 ? ? 1.360(3) no
C3 C8 ? ? 1.416(3) no
C4 C5 ? ? 1.418(3) no
C5 C6 ? ? 1.368(3) no
C6 C7 ? ? 1.411(3) no
C7 C8 ? ? 1.390(3) no