#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100690.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_8100690
loop_
_publ_author_name
'Gream, G. E.'
'Kirkbride, P. K.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of 3-(E)-benzylidene-(1RS,2SR,5RS,6SR)-tricyclo-
[4.2.2.0^2,5^]deca-7-ene-9,9,10,10-tetracarbonitrile, C₂₁H₁₄N₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              353
_journal_page_last               354
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C21 H14 N4 '
_chemical_formula_structural     'C21 H14 N4'
_chemical_formula_sum            'C21 H14 N4'
_chemical_formula_weight         323.38
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.028(5)
_cell_length_b                   26.31(1)
_cell_length_c                   10.456(4)
_cell_measurement_temperature    173
_cell_volume                     6609(3)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.300
_cod_original_formula_sum        'C21 H14 N4 '
_cod_database_code               8100690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N9a N 0.6768(2) 0.0433(2) 0.1993(5) 0.0402(13) Uani 1 16 d . . .
N9b N 0.5375(2) 0.0508(2) -0.0484(5) 0.0508(15) Uani 1 16 d . . .
N10a N 0.5933(2) 0.0473(2) 0.4746(5) 0.0431(13) Uani 1 16 d . . .
N10b N 0.45045(19) 0.0414(2) 0.2356(5) 0.0408(13) Uani 1 16 d . . .
C1 C 0.5982(2) 0.1483(2) 0.1263(6) 0.0344(14) Uani 1 16 d . . .
H1 H 0.6258 0.1517 0.0553 0.041 Uiso 1 16 calc R . .
C2 C 0.5425(2) 0.1753(2) 0.0943(6) 0.0368(15) Uani 1 16 d . . .
H2 H 0.5260 0.1639 0.0114 0.044 Uiso 1 16 calc R . .
C3 C 0.5399(2) 0.23325(19) 0.1123(5) 0.0264(11) Uani 1 16 d . . .
C3a C 0.5691(2) 0.2694(2) 0.0536(6) 0.0356(14) Uani 1 16 d . . .
H3a H 0.5951 0.2583 -0.0090 0.043 Uiso 1 16 calc R . .
C4 C 0.4962(2) 0.2297(2) 0.2147(6) 0.0397(14) Uani 1 16 d . . .
H4a H 0.4594 0.2429 0.1885 0.048 Uiso 1 16 calc R . .
H4b H 0.5078 0.2442 0.2979 0.048 Uiso 1 16 calc R . .
C5 C 0.5013(3) 0.1714(2) 0.2072(6) 0.0340(13) Uani 1 16 d . . .
H5 H 0.4656 0.1544 0.1834 0.041 Uiso 1 16 calc R . .
C6 C 0.5307(2) 0.1458(2) 0.3207(6) 0.0335(13) Uani 1 16 d . . .
H6 H 0.5064 0.1461 0.3983 0.040 Uiso 1 16 calc R . .
C7 C 0.5853(2) 0.1699(2) 0.3482(6) 0.0353(14) Uani 1 16 d . . .
H7 H 0.5946 0.1835 0.4297 0.042 Uiso 1 16 calc R . .
C8 C 0.6198(2) 0.1710(2) 0.2500(6) 0.0386(16) Uani 1 16 d . . .
H8 H 0.6560 0.1851 0.2565 0.046 Uiso 1 16 calc R . .
C9 C 0.5840(2) 0.0908(2) 0.1553(5) 0.0259(12) Uani 1 16 d . . .
C9a C 0.6358(2) 0.0629(2) 0.1788(5) 0.0303(13) Uani 1 16 d . . .
C9b C 0.5572(2) 0.0667(2) 0.0412(6) 0.0324(14) Uani 1 16 d . . .
C10 C 0.5442(2) 0.0897(2) 0.2783(5) 0.0273(13) Uani 1 16 d . . .
C10a C 0.5713(2) 0.0649(2) 0.3896(5) 0.0287(12) Uani 1 16 d . . .
C10b C 0.4914(2) 0.0620(2) 0.2531(6) 0.0320(14) Uani 1 16 d . . .
C31 C 0.5657(3) 0.3265(2) 0.0754(6) 0.0355(14) Uani 1 16 d . . .
C32 C 0.6009(3) 0.3587(3) 0.0128(7) 0.0477(17) Uani 1 16 d . . .
H32 H 0.6290 0.3452 -0.0415 0.057 Uiso 1 16 calc R . .
C33 C 0.5964(3) 0.4090(3) 0.0272(7) 0.0474(17) Uani 1 16 d . . .
H33 H 0.6218 0.4302 -0.0171 0.057 Uiso 1 16 calc R . .
C34 C 0.5571(3) 0.4312(2) 0.1022(6) 0.0431(17) Uani 1 16 d . . .
H34 H 0.5548 0.4672 0.1084 0.052 Uiso 1 16 calc R . .
C35 C 0.5205(3) 0.4002(3) 0.1699(7) 0.0490(18) Uani 1 16 d . . .
H35 H 0.4929 0.4147 0.2239 0.059 Uiso 1 16 calc R . .
C36 C 0.5250(3) 0.3469(2) 0.1568(6) 0.0395(15) Uani 1 16 d . . .
H36 H 0.5006 0.3251 0.2027 0.047 Uiso 1 16 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N9a C9a 1.132(7) . ?
N9b C9b 1.130(7) . ?
N10a C10a 1.133(7) . ?
N10b C10b 1.139(7) . ?
C1 C8 1.516(9) . ?
C1 C2 1.553(8) . ?
C1 C9 1.581(7) . ?
C2 C3 1.536(7) . ?
C2 C5 1.544(9) . ?
C3 C3a 1.333(7) . ?
C3 C4 1.501(8) . ?
C3A C31 1.522(8) . ?
C4 C5 1.540(8) . ?
C5 C6 1.536(8) . ?
C6 C7 1.486(8) . ?
C6 C10 1.575(8) . ?
C7 C8 1.319(9) . ?
C9 C9a 1.466(8) . ?
C9 C9b 1.496(8) . ?
C9 C10 1.603(7) . ?
C10 C10b 1.485(8) . ?
C10 C10a 1.485(8) . ?
C31 C32 1.364(9) . ?
C31 C36 1.404(8) . ?
C32 C33 1.336(9) . ?
C33 C34 1.359(9) . ?
C34 C35 1.395(9) . ?
C35 C36 1.412(8) . ?
