#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011684.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_2011684
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  102
_journal_page_last  103
_publ_section_title
;
3-(1-Chlorovinyl)-2,4,6-trimethoxybenzaldehyde
;
loop_
_publ_author_name
  'Panda, Atulya K.'
  'Parthasarathy, M. R.'
  'Errington, William'
_chemical_formula_moiety  'C12 H13 Cl O4'
_chemical_formula_sum  'C12 H13 Cl O4'
_chemical_formula_weight  256.67
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.0516(12)
_cell_length_b  8.1214(12)
_cell_length_c  9.9064(15)
_cell_angle_alpha  88.427(4)
_cell_angle_beta  86.171(4)
_cell_angle_gamma  67.868(3)
_cell_volume  598.71(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.424
_diffrn_ambient_temperature  180(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
  Cl1  .76210(8)  .27513(8)  .51505(5)  .0492(2) Uani d . 1 . . Cl
  O1  .6511(2)  .8345(2)  .08684(17)  .0396(4) Uani d . 1 . . O
  O2  .77673(17)  .53509(17)  .25824(13)  .0269(3) Uani d . 1 . . O
  O3  .41735(19)  .19645(18)  .30810(15)  .0324(3) Uani d . 1 . . O
  O4  .20520(18)  .75418(18)  .06670(15)  .0321(3) Uani d . 1 . . O
  C1  .4888(2)  .6497(2)  .15621(17)  .0229(4) Uani d . 1 . . C
  C2  .6178(2)  .5200(2)  .23225(17)  .0220(4) Uani d . 1 . . C
  C3  .5946(2)  .3666(2)  .27865(17)  .0239(4) Uani d . 1 . . C
  C4  .4331(2)  .3459(2)  .25599(18)  .0246(4) Uani d . 1 . . C
  C5  .2988(2)  .4743(2)  .18613(18)  .0254(4) Uani d . 1 . . C
  H5A  .1893  .4601  .1726  .030 Uiso calc R 1 . . H
  C6  .3283(2)  .6238(2)  .13654(17)  .0236(4) Uani d . 1 . . C
  C7  .5202(2)  .7967(2)  .08371(19)  .0269(4) Uani d . 1 . . C
  H7A  .4279  .8694  .0288  .032 Uiso calc R 1 . . H
  C8  .7585(3)  .6687(3)  .3571(2)  .0370(5) Uani d . 1 . . C
  H8A  .8779  .6605  .3800  .056 Uiso calc R 1 . . H
  H8B  .6921  .6498  .4387  .056 Uiso calc R 1 . . H
  H8C  .6930  .7868  .3197  .056 Uiso calc R 1 . . H
  C9  .7383(2)  .2269(2)  .34914(19)  .0277(4) Uani d . 1 . . C
  C10  .8520(3)  .0699(2)  .2923(2)  .0324(4) Uani d . 1 . . C
  H10A  .8417  .0442  .2010  .039 Uiso calc R 1 . . H
  H10B  .9413  -.0135  .3442  .039 Uiso calc R 1 . . H
  C11  .2550(3)  .1670(3)  .2897(2)  .0393(5) Uani d . 1 . . C
  H11D  .2612  .0562  .3350  .059 Uiso calc R 1 . . H
  H11A  .2415  .1584  .1929  .059 Uiso calc R 1 . . H
  H11B  .1518  .2663  .3288  .059 Uiso calc R 1 . . H
  C12  .0484(3)  .7278(3)  .0311(2)  .0350(4) Uani d . 1 . . C
  H12A  -.0256  .8298  -.0216  .053 Uiso calc R 1 . . H
  H12B  -.0206  .7158  .1135  .053 Uiso calc R 1 . . H
  H12C  .0837  .6194  -.0231  .053 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  .0526(4)  .0513(4)  .0322(3)  -.0050(3)  -.0133(2)  .0038(2)
  O1  .0309(7)  .0372(8)  .0559(10)  -.0186(6)  -.0097(6)  .0174(7)
  O2  .0228(6)  .0288(7)  .0315(7)  -.0121(5)  -.0054(5)  .0015(5)
  O3  .0332(7)  .0298(7)  .0407(8)  -.0192(6)  -.0069(6)  .0085(6)
  O4  .0248(7)  .0329(7)  .0403(8)  -.0118(6)  -.0119(5)  .0094(6)
  C1  .0226(8)  .0230(8)  .0237(8)  -.0093(7)  -.0017(6)  .0005(6)
  C2  .0204(8)  .0241(8)  .0227(8)  -.0096(7)  -.0008(6)  -.0013(6)
  C3  .0246(9)  .0235(8)  .0234(8)  -.0089(7)  -.0018(6)  .0003(6)
  C4  .0279(9)  .0242(8)  .0236(8)  -.0122(7)  -.0001(7)  .0001(6)
  C5  .0223(8)  .0300(9)  .0267(9)  -.0131(7)  -.0023(6)  -.0011(7)
  C6  .0224(8)  .0257(8)  .0226(8)  -.0087(7)  -.0029(6)  -.0005(6)
  C7  .0249(9)  .0241(8)  .0314(9)  -.0090(7)  -.0038(7)  .0043(7)
  C8  .0421(11)  .0442(12)  .0347(10)  -.0265(10)  -.0080(9)  -.0029(9)
  C9  .0269(9)  .0285(9)  .0305(9)  -.0135(8)  -.0053(7)  .0065(7)
  C10  .0402(11)  .0176(8)  .0382(10)  -.0075(7)  -.0161(8)  .0032(7)
  C11  .0386(11)  .0415(11)  .0495(12)  -.0279(10)  -.0090(9)  .0086(9)
  C12  .0245(9)  .0436(11)  .0382(11)  -.0132(8)  -.0106(8)  .0054(9)
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
  Cl1 C9 . 1.739(2) ?
  O1 C7 . 1.206(2) ?
  O2 C2 . 1.372(2) ?
  O2 C8 . 1.441(2) ?
  O3 C4 . 1.352(2) ?
  O3 C11 . 1.438(2) ?
  O4 C6 . 1.358(2) ?
  O4 C12 . 1.426(2) ?
  C1 C2 . 1.412(2) ?
  C1 C6 . 1.412(2) ?
  C1 C7 . 1.470(2) ?
  C2 C3 . 1.390(2) ?
  C3 C4 . 1.406(2) ?
  C3 C9 . 1.479(2) ?
  C4 C5 . 1.395(3) ?
  C5 C6 . 1.392(3) ?
  C9 C10 . 1.369(3) ?