#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006394.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_2006394
loop_
_publ_author_name
'Blake, Alexander J.'
'McNab, Hamish'
.
'Thornley, Craig'
Deceased
_publ_section_title
;
Four Methyl Azolyl-3-propenoates
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1093
_journal_page_last               1097
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C7 H8 N2 O2'
_chemical_formula_sum            'C7 H8 N2 O2'
_chemical_formula_weight         152.15
_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                90.00
_cell_angle_beta                 100.13(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.700(13)
_cell_length_b                   18.927(16)
_cell_length_c                   7.311(5)
_cell_measurement_temperature    277(2)
_cell_volume                     2139(3)
_diffrn_ambient_temperature      277(2)
_exptl_crystal_density_diffrn    1.418
_refine_ls_R_factor_obs          .0387
_refine_ls_wR_factor_obs         .1027
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006394
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_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
N1A .0315(12) .0387(14) .0454(13) -.0033(9) .0104(9) .0000(10)
C2A .0312(14) .0441(17) .0331(14) -.0048(11) .0068(10) .0011(11)
N3A .0402(12) .0407(14) .0579(15) -.0056(10) .0113(10) .0024(10)
C4A .0444(15) .0379(16) .0602(18) -.0005(13) .0083(12) -.0002(13)
C5A .0365(14) .0411(17) .0562(17) .0040(12) .0119(12) -.0036(12)
C6A .0301(13) .0498(17) .0400(15) -.0021(11) .0092(11) .0016(12)
C7A .0320(13) .0456(17) .0401(15) .0041(11) .0070(11) .0001(12)
C8A .0382(15) .0434(17) .0348(14) .0016(12) .0047(11) .0000(11)
O8A .0359(10) .0416(11) .0729(14) -.0005(8) .0162(9) .0030(9)
O9A .0458(10) .0391(12) .0600(12) -.0012(8) .0128(8) -.0028(8)
C9A .0617(18) .0434(17) .079(2) -.0118(14) .0185(16) .0013(15)
N1B .0320(12) .0432(15) .0502(14) .0040(10) .0131(9) .0007(10)
C2B .0306(14) .0474(17) .0367(15) .0058(12) .0084(10) -.0003(12)
N3B .0365(12) .0543(16) .0518(14) .0082(11) .0101(10) -.0027(11)
C4B .0402(15) .0449(16) .0580(17) .0011(13) .0081(12) -.0035(13)
C5B .0369(14) .0476(17) .0548(17) .0000(12) .0136(12) .0017(13)
C6B .0292(13) .058(2) .0414(16) .0044(12) .0106(11) .0028(12)
C7B .0323(14) .0548(19) .0471(16) -.0019(12) .0111(11) .0085(13)
C8B .0396(16) .0460(17) .0359(15) -.0033(12) .0072(11) .0053(12)
O8B .0390(11) .0456(12) .0695(13) .0001(8) .0188(9) .0007(9)
O9B .0486(11) .0433(12) .0585(12) -.0018(8) .0156(8) .0050(9)
C9B .0614(18) .0450(18) .0655(19) .0064(14) .0179(15) -.0032(14)
N1C .0331(12) .0429(14) .0485(13) -.0035(10) .0090(9) -.0032(10)
C2C .0301(14) .0482(18) .0403(15) -.0040(11) .0138(11) -.0030(12)
N3C .0405(12) .0462(15) .0602(15) -.0062(11) .0110(10) -.0044(11)
C4C .0444(16) .0426(16) .0668(19) -.0007(13) .0150(13) -.0039(14)
C5C .0376(14) .0487(17) .0526(17) .0050(13) .0100(12) .0030(13)
C6C .0306(13) .0561(19) .0398(16) -.0049(12) .0090(11) .0034(12)
C7C .0348(14) .0536(19) .0431(16) .0021(12) .0087(11) .0097(13)
C8C .0413(16) .0425(17) .0451(16) .0010(12) .0178(12) .0013(12)
O8C .0375(11) .0501(12) .0692(13) -.0025(9) .0021(9) -.0020(9)
O9C .0513(11) .0419(12) .0680(13) .0026(9) .0139(9) .0017(9)
C9C .068(2) .0482(19) .081(2) -.0100(15) .0175(17) -.0107(16)
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N1A .92107(12) .68129(11) .1502(3) .0381(5) Uani d . 1 . N
H1A .9453(17) .7216(15) .143(4) .046 Uiso d . 1 . H
C2A .83982(14) .67929(13) .1839(3) .0360(6) Uani d . 1 . C
N3A .81491(13) .61313(11) .1987(3) .0459(6) Uani d . 1 . N
C4A .88321(16) .57356(15) .1729(4) .0476(7) Uani d . 1 . C
H4A .8845 .5244 .1756 .057 Uiso calc R 1 . H
C5A .94888(15) .61438(13) .1431(4) .0442(7) Uani d . 1 . C
H5A 1.0027 .5995 .1218 .053 Uiso calc R 1 . H
C6A .78514(15) .73773(14) .2019(3) .0396(6) Uani d . 1 . C
H6A .7300 .7246 .2189 .048 Uiso calc R 1 . H
C7A .79645(15) .80734(13) .1995(3) .0391(6) Uani d . 1 . C
H7A .7490 .8348 .2145 .047 Uiso calc R 1 . H
C8A .87376(15) .84549(14) .1762(3) .0390(6) Uani d . 1 . C
O8A .94176(11) .82060(9) .1530(3) .0493(5) Uani d . 1 . O
O9A .86163(11) .91451(9) .1841(2) .0479(5) Uani d . 1 . O
C9A .93496(18) .95744(15) .1699(4) .0607(8) Uani d . 1 . C
H9A1 .9197 1.0064 .1771 .091 Uiso calc R 1 . H
H9A2 .9531 .9485 .0533 .091 Uiso calc R 1 . H
H9A3 .9814 .9463 .2698 .091 Uiso calc R 1 . H
N1B .40662(13) .17586(12) .0992(3) .0411(5) Uani d . 1 . N
H1B .3816(17) .2199(15) .109(4) .049 Uiso d . 1 . H
C2B .48759(15) .17055(14) .0657(3) .0379(6) Uani d . 1 . C
N3B .51003(13) .10377(12) .0593(3) .0472(6) Uani d . 1 . N
C4B .44061(16) .06638(15) .0907(4) .0478(7) Uani d . 1 . C
H4B .4378 .0173 .0947 .057 Uiso calc R 1 . H
C5B .37642(16) .11017(14) .1154(4) .0457(7) Uani d . 1 . C
H5B .3221 .0976 .1389 .055 Uiso calc R 1 . H
C6B .54366(15) .22776(15) .0419(3) .0425(7) Uani d . 1 . C
H6B .5971 .2134 .0168 .051 Uiso calc R 1 . H
C7B .53487(15) .29723(15) .0484(3) .0443(7) Uani d . 1 . C
H7B .5830 .3234 .0314 .053 Uiso calc R 1 . H
C8B .46038(16) .33798(14) .0785(3) .0404(6) Uani d . 1 . C
O8B .39273(11) .31534(9) .1086(3) .0502(5) Uani d . 1 . O
O9B .47481(11) .40622(10) .0655(2) .0494(5) Uani d . 1 . O
C9B .40396(18) .45181(15) .0860(4) .0565(8) Uani d . 1 . C
H9B1 .4207 .5001 .0741 .085 Uiso calc R 1 . H
H9B2 .3887 .4447 .2062 .085 Uiso calc R 1 . H
H9B3 .3551 .4411 -.0085 .085 Uiso calc R 1 . H
N1C .25908(13) .66932(12) .1477(3) .0413(5) Uani d . 1 . N
H1C .2830(17) .7119(15) .170(4) .050 Uiso d . 1 . H
C2C .17758(14) .66435(14) .0557(3) .0386(6) Uani d . 1 . C
N3C .15371(13) .59738(12) .0380(3) .0487(6) Uani d . 1 . N
C4C .22240(17) .56022(15) .1230(4) .0506(7) Uani d . 1 . C
H4C .2241 .5112 .1331 .061 Uiso calc R 1 . H
C5C .28797(16) .60330(14) .1912(4) .0460(7) Uani d . 1 . C
H5C .3422 .5904 .2553 .055 Uiso calc R 1 . H
C6C .12155(15) .72115(15) -.0147(3) .0418(7) Uani d . 1 . C
H6C .0684 .7064 -.0807 .050 Uiso calc R 1 . H
C7C .13022(16) .79088(15) -.0048(3) .0436(7) Uani d . 1 . C
H7C .0824 .8169 -.0605 .052 Uiso calc R 1 . H
C8C .20443(16) .83172(14) .0813(4) .0417(6) Uani d . 1 . C
O8C .27328(11) .80893(10) .1567(3) .0532(5) Uani d . 1 . O
O9C .18859(11) .89981(10) .0656(3) .0533(5) Uani d . 1 . O
C9C .25856(19) .94512(16) .1429(4) .0651(9) Uani d . 1 . C
H9C1 .2408 .9935 .1248 .098 Uiso calc R 1 . H
H9C2 .3071 .9365 .0824 .098 Uiso calc R 1 . H
H9C3 .2748 .9357 .2734 .098 Uiso calc R 1 . H
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
N1A C2A . 1.342(3) yes
N1A C5A . 1.343(3) yes
C2A N3A . 1.322(3) yes
C2A C6A . 1.420(4) yes
N3A C4A . 1.348(3) yes
C4A C5A . 1.337(4) yes
C6A C7A . 1.330(4) yes
C7A C8A . 1.448(4) yes
C8A O8A . 1.206(3) yes
C8A O9A . 1.323(3) yes
O9A C9A . 1.428(3) yes
N1B C2B . 1.340(3) ?
N1B C5B . 1.343(3) ?
C2B N3B . 1.315(3) ?
C2B C6B . 1.425(4) ?
N3B C4B . 1.353(3) ?
C4B C5B . 1.341(4) ?
C6B C7B . 1.324(4) ?
C7B C8B . 1.450(4) ?
C8B O8B . 1.201(3) ?
C8B O9B . 1.318(3) ?
O9B C9B . 1.436(3) ?
N1C C2C . 1.340(3) ?
N1C C5C . 1.348(3) ?
C2C N3C . 1.322(3) ?
C2C C6C . 1.427(4) ?
N3C C4C . 1.345(4) ?
C4C C5C . 1.339(4) ?
C6C C7C . 1.327(4) ?
C7C C8C . 1.447(4) ?
C8C O8C . 1.204(3) ?
C8C O9C . 1.314(3) ?
O9C C9C . 1.429(3) ?