#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011986.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_2011986
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  564
_journal_page_last  565
_publ_section_title
;
The charge-transfer complex trans-STB--TCNQF~4~
;
_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
  'Sato, Akane'
  'Okada, Mizuho'
  'Saito, Kazuya'
  'Sorai, Michio'
_chemical_formula_moiety  'C14 H12, C12 F4 N4'
_chemical_formula_sum  'C26 H12 F4 N4'
_chemical_formula_weight  456.40
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.555(2)
_cell_length_b  6.287(2)
_cell_length_c  17.295(2)
_cell_angle_alpha  90.00
_cell_angle_beta  99.990(10)
_cell_angle_gamma  90.00
_cell_volume  1023.2(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.481
_diffrn_ambient_temperature  293(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
  C1  .15683(17)  .0100(3)  .08790(10)  .0385(4) Uani d . 1 . . C
  C2  .20911(19)  .1646(3)  .14274(11)  .0459(5) Uani d . 1 . . C
  H2  .1620  .2942  .1424  .055 Uiso calc R 1 . . H
  C3  .3302(2)  .1288(4)  .19781(11)  .0494(5) Uani d . 1 . . C
  H3  .3639  .2341  .2341  .059 Uiso calc R 1 . . H
  C4  .40076(19)  -.0623(3)  .19906(11)  .0461(5) Uani d . 1 . . C
  H4  .4829  -.0854  .2356  .055 Uiso calc R 1 . . H
  C5  .34932(19)  -.2197(3)  .14593(11)  .0449(5) Uani d . 1 . . C
  H5  .3961  -.3497  .1473  .054 Uiso calc R 1 . . H
  C6  .22822(19)  -.1845(3)  .09053(10)  .0414(4) Uani d . 1 . . C
  H6  .1943  -.2911  .0549  .050 Uiso calc R 1 . . H
  C7  .02950(17)  .0600(3)  .02951(10)  .0414(4) Uani d . 1 . . C
  H7  -.0137  .1904  .0350  .050 Uiso calc R 1 . . H
  F1  .60329(11)  .27403(16)  .11706(6)  .0465(3) Uani d . 1 . . F
  F2  .62162(10)  -.38391(16)  -.01573(6)  .0451(3) Uani d . 1 . . F
  N1  .8412(2)  .0810(3)  .23756(11)  .0657(5) Uani d . 1 . . N
  N2  .88659(19)  -.4638(3)  .10582(12)  .0641(5) Uani d . 1 . . N
  C10  .62444(15)  -.0618(3)  .05665(9)  .0309(3) Uani d . 1 . . C
  C11  .55158(16)  .1375(3)  .06035(9)  .0324(4) Uani d . 1 . . C
  C12  .56340(17)  -.1935(3)  -.00834(10)  .0327(4) Uani d . 1 . . C
  C13  .74051(17)  -.1224(3)  .11100(10)  .0357(4) Uani d . 1 . . C
  C14  .79472(18)  -.0020(3)  .17994(11)  .0439(4) Uani d . 1 . . C
  C15  .81832(18)  -.3151(3)  .10589(11)  .0421(4) Uani d . 1 . . C
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
  C1  .0306(8)  .0492(11)  .0366(9)  .0022(8)  .0081(7)  .0036(8)
  C2  .0421(10)  .0524(11)  .0438(10)  .0083(9)  .0094(8)  -.0034(9)
  C3  .0448(10)  .0637(13)  .0396(10)  -.0017(10)  .0075(8)  -.0094(9)
  C4  .0365(9)  .0644(13)  .0364(9)  .0025(9)  .0037(7)  .0078(9)
  C5  .0402(10)  .0489(11)  .0462(10)  .0080(8)  .0090(8)  .0093(9)
  C6  .0398(9)  .0448(10)  .0387(9)  -.0013(8)  .0045(7)  -.0014(8)
  C7  .0348(9)  .0452(10)  .0446(10)  .0081(8)  .0081(7)  .0015(8)
  F1  .0478(6)  .0415(6)  .0454(6)  -.0012(5)  -.0053(5)  -.0122(5)
  F2  .0459(6)  .0360(6)  .0510(6)  .0106(4)  .0015(5)  -.0057(5)
  N1  .0689(12)  .0644(12)  .0538(10)  -.0085(10)  -.0174(9)  -.0017(9)
  N2  .0546(10)  .0612(12)  .0734(13)  .0212(9)  .0026(9)  .0085(10)
  C10  .0273(7)  .0343(9)  .0312(8)  -.0019(7)  .0059(6)  .0032(7)
  C11  .0332(8)  .0316(8)  .0317(8)  -.0038(7)  .0040(6)  -.0042(7)
  C12  .0324(8)  .0296(8)  .0369(8)  .0030(7)  .0085(7)  -.0010(7)
  C13  .0302(8)  .0378(9)  .0381(9)  -.0005(7)  .0037(6)  .0036(7)
  C14  .0383(9)  .0453(11)  .0436(10)  -.0019(8)  -.0055(8)  .0061(8)
  C15  .0344(9)  .0469(11)  .0427(10)  .0033(8)  .0004(7)  .0064(8)
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
  C1 C2 . 1.389(3) y
  C1 C6 . 1.397(3) y
  C1 C7 . 1.474(2) y
  C2 C3 . 1.383(3) y
  C2 H2 .  .93 ?
  C3 C4 . 1.376(3) y
  C3 H3 .  .93 ?
  C4 C5 . 1.382(3) y
  C4 H4 .  .93 ?
  C5 C6 . 1.386(2) y
  C5 H5 .  .93 ?
  C6 H6 .  .93 ?
  C7 C7 3 1.315(4) y
  C7 H7 .  .93 ?
  F1 C11 . 1.3324(17) y
  F2 C12 . 1.3356(18) y
  N1 C14 . 1.144(2) y
  N2 C15 . 1.140(2) y
  C10 C13 . 1.377(2) y
  C10 C12 . 1.436(2) y
  C10 C11 . 1.440(2) y
  C11 C12 3_655 1.341(2) y
  C12 C11 3_655 1.341(2) y
  C13 C14 . 1.431(3) y
  C13 C15 . 1.432(3) y
_cod_database_code 2011986