#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011540.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_2011540
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e507
_journal_page_last  e508
_publ_section_title
;
Fumaric acid--trans-cinnamamide (1/2)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Hosomi, Hiroyuki'
  'Ohba, Shigeru'
  'Ito, Yoshikatsu'
_chemical_formula_moiety  'C4 H4 O4, (C9 H9 N1 O1)2'
_chemical_formula_sum            'C22 H22 N2 O6'
_[local]_cod_chemical_formula_sum_orig 'C22 H22 N2 O6 '
_chemical_formula_weight  410.43
_symmetry_cell_setting  monoclinic
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
_cell_length_a  11.547(2)
_cell_length_b  5.354(2)
_cell_length_c  16.820(2)
_cell_angle_alpha  90
_cell_angle_beta  94.600(10)
_cell_angle_gamma  90
_cell_volume  1036.5(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  298.0(10)
_exptl_crystal_density_diffrn  1.315
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
  O1  .3734(2)  .1302(5)  .1976(2)  .0841(8) Uani d . 1.000 . . O
  O2  .3879(3)  .8046(6)  .4043(2)  .0850(10)
  Uani d P  .852(6) . A O
  O2*  .3867  .8900  .3962  .0853 Uiso d P  .148(6) . B O
  O3  .2913(3)  .4487(6)  .3939(2)  .0850(10)
  Uani d P  .852(6) . A O
  O3*  .3127  .5036  .4176  .0848 Uiso d P  .148(6) . B O
  N4  .3504(3)  .5444(7)  .1840(2)  .0890(10)
  Uani d . 1.000 . . N
  C5  .3788(3)  .5855(8)  .4216(2)  .0620(10)
  Uani d P  .852(6) . A C
  C5*  .3849  .6939  .4325  .0616 Uiso d P  .148(6) . B C
  C6  .4609(3)  .4434(8)  .4754(3)  .0630(10)
  Uani d P  .852(6) . A C
  C6*  .4842  .6119  .4887  .0627 Uiso d P  .148(6) . B C
  C7  .4084(3)  .3450(7)  .2110(2)  .0632(8) Uani d . 1.000 . . C
  C8  .5215(3)  .3911(7)  .2562(2)  .0623(8) Uani d . 1.000 . . C
  C9  .5712(3)  .2167(7)  .3029(2)  .0634(9) Uani d . 1.000 . . C
  C10  .6805(3)  .2251(6)  .3518(2)  .0555(8) Uani d . 1.000 . . C
  C11  .7064(4)  .0414(8)  .4075(2)  .0750(10)
  Uani d . 1.000 . . C
  C12  .8081(4)  .0425(9)  .4553(3)  .0910(10)
  Uani d . 1.000 . . C
  C13  .8870(4)  .2289(9)  .4474(3)  .0900(10)
  Uani d . 1.000 . . C
  C14  .8649(4)  .4099(9)  .3923(3)  .0860(10)
  Uani d . 1.000 . . C
  C15  .7631(3)  .4099(8)  .3444(3)  .0730(10)
  Uani d . 1.000 . . C
  H3  .233(3)  .528(8)  .356(2)  .1072(2) Uiso d P  .852(6) . A H
  H4A  .286(3)  .516(8)  .164(2)  .0840(2) Uiso d . 1.000 . . H
  H4B  .376(3)  .695(8)  .197(2)  .0892(2) Uiso d . 1.000 . . H
  H6  .462(3)  .266(7)  .476(2)  .05720(10)
  Uiso d P  .852(6) . A H
  H8  .544(3)  .570(7)  .256(2)  .07680(10)
  Uiso d . 1.000 . . H
  H9  .523(3)  .086(7)  .304(2)  .08310(10)
  Uiso d . 1.000 . . H
  H11  .647(3)  -.068(8)  .405(2)  .1090(2) Uiso d . 1.000 . . H
  H12  .825(4)  -.078(9)  .495(3)  .1230(2) Uiso d . 1.000 . . H
  H13  .958(3)  .232(7)  .478(2)  .08610(10)
  Uiso d . 1.000 . . H
  H14  .915(4)  .523(8)  .384(2)  .1046(2) Uiso d . 1.000 . . H
  H15  .745(3)  .517(7)  .317(2)  .06900(10)
  Uiso d . 1.000 . . 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
  O1  .067(2)  .059(2)  .120(2)  -.0020(10)
  -.0300(10)
  -.0010(10)
  O2  .083(2)  .064(2)  .105(2)  -.020(2)  -.020(2)  .018(2)
  O3  .072(2)  .058(2)  .116(3)  -.0090(10)
  -.039(2)  .003(2)
  N4  .075(2)  .068(2)  .118(3)  .014(2)  -.029(2)  -.002(2)
  C5  .052(2)  .057(2)  .074(3)  -.002(2)  -.003(2)  -.001(2)
  C6  .053(2)  .058(3)  .076(3)  -.007(2)  -.003(2)  -.002(2)
  C7  .056(2)  .060(2)  .072(2)  .009(2)  -.003(2)  .000(2)
  C8  .059(2)  .051(2)  .074(2)  .001(2)  -.010(2)  -.001(2)
  C9  .057(2)  .056(2)  .076(2)  -.004(2)  -.004(2)  .005(2)
  C10  .051(2)  .055(2)  .060(2)  .0030(10)
  .0000(10)
  -.003(2)
  C11  .070(2)  .071(2)  .084(3)  .003(2)  -.002(2)  .016(2)
  C12  .082(3)  .089(3)  .099(3)  .012(2)  -.017(2)  .022(3)
  C13  .069(2)  .102(3)  .095(3)  .013(2)  -.027(2)  -.003(3)
  C14  .065(2)  .089(3)  .102(3)  -.016(2)  -.013(2)  .001(3)
  C15  .072(2)  .065(2)  .079(3)  -.004(2)  -.009(2)  .013(2)
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
  O1 C7 . . 1.234(4) yes
  O2 C5 . . 1.215(5) yes
  O2* C5* . . 1.216 no
  O3 C5 . . 1.303(5) yes
  O3 H3 . .  .99(4) no
  O3* C5* . . 1.328 no
  N4 C7 . . 1.321(5) yes
  N4 H4A . .  .81(4) no
  N4 H4B . .  .88(4) no
  C5 C6 . . 1.469(5) yes
  C5* C6* . . 1.492 no
  C6 C6 . 3_666 1.322(8) yes
  C6 H6 . .  .95(4) no
  C6* C6* . 3_666 1.300 yes
  C7 C8 . . 1.478(4) yes
  C8 C9 . . 1.321(5) yes
  C8 H8 . .  .99(4) no
  C9 C10 . . 1.450(4) no
  C9 H9 . .  .89(4) no
  C10 C11 . . 1.375(5) no
  C10 C15 . . 1.387(5) no
  C11 C12 . . 1.369(6) no
  C11 H11 . .  .90(4) no
  C12 C13 . . 1.365(7) no
  C12 H12 . .  .93(5) no
  C13 C14 . . 1.351(7) no
  C13 H13 . .  .93(3) no
  C14 C15 . . 1.371(6) no
  C14 H14 . .  .86(4) no
  C15 H15 . .  .75(3) no
_cod_database_code 2011540