#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006391.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_2006391
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1093
_journal_page_last  1097
_publ_section_title
;
Four Methyl Azolyl-3-propenoates
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
 'Blake, Alexander J.'
 'McNab, Hamish' .
 'Thornley, Craig' 'Deceased'
_chemical_formula_moiety  'C7 H8 N2 O2, 0.5H2 O'
_chemical_formula_sum  'C7 H9 N2 O2.50'
_chemical_formula_weight  161.16
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
_cell_length_a  7.498(3)
_cell_length_b  12.564(4)
_cell_length_c  16.296(13)
_cell_angle_alpha  90.00
_cell_angle_beta  93.36(4)
_cell_angle_gamma  90.00
_cell_volume  1532.5(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.397
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs   .0333
_refine_ls_wR_factor_obs   .0926
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
 N1  -.32112(15)  .40493(9)  .67724(7)  .0283(3) Uani d . 1 . N
 H1  -.371(2)  .3511(14)  .7014(10)  .033(4) Uiso d . 1 . H
 C2  -.21699(18)  .48050(10)  .71473(9)  .0277(3) Uani d . 1 . C
 H2  -.187(2)  .4797(13)  .7760(10)  .035(4) Uiso d . 1 . H
 N3  -.16118(15)  .55109(8)  .66249(7)  .0261(3) Uani d . 1 . N
 C4  -.23240(16)  .51805(10)  .58622(8)  .0235(3) Uani d . 1 . C
 C5  -.33136(18)  .42771(11)  .59538(9)  .0275(3) Uani d . 1 . C
 H5  -.398(2)  .3846(13)  .5575(10)  .032(4) Uiso d . 1 . H
 C6  -.19981(17)  .57238(10)  .51042(8)  .0253(3) Uani d . 1 . C
 H6  -.264(2)  .5444(13)  .4618(10)  .034(4) Uiso d . 1 . H
 C7  -.09274(18)  .65578(10)  .50301(8)  .0255(3) Uani d . 1 . C
 H7  -.027(2)  .6855(13)  .5502(10)  .034(4) Uiso d . 1 . H
 C8  -.06757(18)  .70437(10)  .42228(8)  .0257(3) Uani d . 1 . C
 O8  -.14772(15)  .68169(8)  .35832(6)  .0375(3) Uani d . 1 . O
 O9  .06004(13)  .78004(7)  .42881(6)  .0297(3) Uani d . 1 . O
 C9  .1022(2)  .83251(12)  .35344(9)  .0342(4) Uani d . 1 . C
 H9A  .216(3)  .8744(16)  .3650(12)  .056(5) Uiso d . 1 . H
 H9B  .114(2)  .7797(14)  .3112(12)  .042(5) Uiso d . 1 . H
 H9C  .007(3)  .8824(15)  .3342(11)  .050(5) Uiso d . 1 . H
 O1W  -.5000  .22953(10)  .7500  .0247(3) Uani d S 1 . O
 H1W  -.444(2)  .1845(14)  .7837(10)  .042(5) Uiso d . 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
 N1  .0304(6)  .0198(6)  .0354(7)  -.0006(5)  .0072(5)  .0027(5)
 C2  .0315(7)  .0235(7)  .0281(7)  .0024(5)  .0013(5)  .0025(5)
 N3  .0297(6)  .0224(6)  .0259(6)  .0001(4)  -.0013(4)  .0014(4)
 C4  .0238(6)  .0211(6)  .0255(7)  .0038(5)  .0011(5)  -.0020(5)
 C5  .0278(7)  .0240(7)  .0309(7)  -.0005(5)  .0017(5)  -.0043(5)
 C6  .0274(7)  .0245(7)  .0237(7)  .0054(5)  -.0009(5)  -.0031(5)
 C7  .0308(7)  .0242(7)  .0212(7)  .0032(5)  -.0006(5)  -.0005(5)
 C8  .0320(7)  .0214(6)  .0237(7)  .0059(5)  .0027(5)  -.0020(5)
 O8  .0539(7)  .0358(6)  .0221(5)  -.0041(5)  -.0034(5)  -.0021(4)
 O9  .0362(6)  .0291(5)  .0239(5)  -.0017(4)  .0020(4)  .0041(4)
 C9  .0408(8)  .0326(8)  .0301(8)  .0059(7)  .0088(6)  .0077(6)
 O1W  .0273(7)  .0191(6)  .0272(7)  .000  -.0012(5)  .000
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
 N1 C2 . 1.3523(19) Yes
 N1 C5 . 1.362(2) Yes
 C2 N3 . 1.3147(19) Yes
 N3 C4 . 1.3873(19) Yes
 C4 C5 . 1.3690(19) Yes
 C4 C6 . 1.445(2) Yes
 C6 C7 . 1.330(2) Yes
 C7 C8 . 1.473(2) Yes
 C8 O8 . 1.2063(18) Yes
 C8 O9 . 1.3486(17) Yes
 O9 C9 . 1.4452(18) Yes