#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011897.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_2011897
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  400
_journal_page_last  402
_publ_section_title
;
A uniform and one-dimensional stacking of
2,5-dichlorotetracyanoquinodimethanide molecules
in the tetramethylarsonium salt
;
_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
  'Ueda, Kazumasa'
  'Sugimoto, Toyonari'
  'Tada, Toshiji'
  'Nishimura, Kei-ichiro'
  'Mochida, Tomoyuki'
_chemical_formula_moiety  'C4 H12 As1 1+, C12 H2 Cl2 N4 1-'
_chemical_formula_sum  'C16 H14 As Cl2 N4'
_chemical_formula_iupac  'C4 H12 As1 1+, C12 H2 Cl2 N4 1-'
_chemical_formula_weight  408.14
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,y,1/2-z
  -x,-y,-z
  x,-y,1/2+z
  1/2+x,1/2+y,z
  1/2-x,1/2+y,1/2-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  11.046(3)
_cell_length_b  27.336(4)
_cell_length_c  6.707(6)
_cell_angle_alpha  90
_cell_angle_beta  97.45(4)
_cell_angle_gamma  90
_cell_volume  2007.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  296.2
_exptl_crystal_density_diffrn  1.350
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
  As1 0  .29698(4)  .2500  .0827(4) Uani d S 1.00 . . As
  Cl1  .2325(2)  .06348(8)  .5680(4)  .1043(9) Uani d . 1.00 . . Cl
  N1  -.2576(10)  .1367(3)  .4340(10)
  .116(3) Uani d . 1.00 . . N
  N2  .1098(9)  .1767(2)  .5430(10)
  .116(3) Uani d . 1.00 . . N
  C1  -.1580(10)
  .1221(3)  .4590(10)
  .083(3) Uani d . 1.00 . . C
  C2  -.0376(9)  .1040(3)  .4920(10)
  .073(3) Uani d . 1.00 . . C
  C3  .0513(9)  .1431(3)  .5220(10)
  .083(3) Uani d . 1.00 . . C
  C4  -.0162(8)  .0515(2)  .4961(10)  .064(2) Uani d . 1.00 . . C
  C5  .1002(7)  .0286(2)  .5310(10)
  .065(2) Uani d . 1.00 . . C
  C6  -.1156(7)  .0199(2)  .4660(10)
  .064(2) Uani d . 1.00 . . C
  C7  -.1269(9)  .2608(3)  .329(2)  .108(4) Uani d . 1.00 . . C
  C8  -.077(2)  .3086(9)  -.054(4)  .137(10) Uani d P  .50 . . C
  C9  .044(2)  .3504(9)  .378(6)  .19(2) Uani d P  .50 . . C
  H1  -.2088  .0348  .4483  .0816 Uiso calc . 1.00 . . H
  H3  -.2089  .2813  .3118  .1483 Uiso calc . 1.00 . . H
  H4  -.1393  .2276  .2357  .1483 Uiso calc . 1.00 . . H
  H5  -.1034  .2493  .4840  .1483 Uiso calc . 1.00 . . H
  H6  -.1779  .3251  -.0401  .2276 Uiso calc P  .50 . . H
  H7  -.0360  .3285  -.1335  .2276 Uiso calc P  .50 . . H
  H8  -.1090  .2714  -.1179  .2276 Uiso calc P  .50 . . H
  H9  .0849  .3445  .5152  .2208 Uiso calc P  .50 . . H
  H10  .1252  .3646  .2827  .2208 Uiso calc P  .50 . . H
  H11  -.0217  .3770  .3463  .2208 Uiso calc P  .50 . . 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
  As1  .0597(7)  .0475(6)  .1440(10)
  .0000  .0233(7)  .0000
  Cl1  .114(2)  .0630(10)
  .134(2)  -.0150(10)
  .012(2)  -.0020(10)
  N1  .142(8)  .081(5)  .126(7)  .034(5)  .017(6)  .006(5)
  N2  .180(9)  .049(4)  .120(7)  -.023(5)  .026(6)  .003(4)
  C1  .129(8)  .047(4)  .075(6)  .006(5)  .021(6)  -.005(4)
  C2  .121(7)  .048(4)  .051(5)  .008(4)  .023(5)  .004(3)
  C3  .134(8)  .052(4)  .065(6)  .000(5)  .023(5)  .007(4)
  C4  .111(6)  .044(3)  .039(4)  .006(4)  .020(4)  .000(3)
  C5  .096(6)  .048(4)  .053(5)  -.007(4)  .011(4)  .000(3)
  C6  .094(5)  .043(3)  .056(5)  .002(4)  .015(4)  -.003(4)
  C7  .108(7)  .065(5)  .164(10)  -.016(5)  .068(7)  -.012(6)
  C8  .14(2)  .13(2)  .13(2)  -.04(2)  -.03(2)  .06(2)
  C9  .14(3)  .11(2)  .33(5)  -.08(2)  .10(3)  -.12(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
  Cl1 C5 . . 1.735(8) yes
  N1 C1 . . 1.160(10)
  yes
  N2 C3 . . 1.120(10)
  yes
  C1 C2 . . 1.410(10)
  yes
  C2 C3 . . 1.450(10)
  yes
  C2 C4 . . 1.454(9) yes
  C4 C5 . . 1.420(10)
  yes
  C4 C6 . . 1.390(10)
  yes
  C5 C6 . 3_556 1.336(8) yes
_cod_database_code 2011897