#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006525.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_2006525
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1199
_journal_page_last   1201
_publ_section_title
;
(C~6~H~5~CH~2~CH~2~NH~3~)~2~[CdCl~4~]
;
loop_
_publ_author_name
  'Monika Groh'
  'Spengler, Roland'
  'Burzlaff, Hans'
  'Zouari, Fatma'
  'Ben Salah, Abdelhamid'
_chemical_formula_sum   'C16 H24 Cd Cl4 N2'
_chemical_formula_structural   '(C~6~H~5~CH~2~CH~2~NH~3~)~2~ CdCl~4~'
_chemical_formula_iupac
;
(C8 H12 N)2 [Cd Cl4]
;
_chemical_formula_weight   498.59
_symmetry_cell_setting   orthorhombic
_symmetry_space_group_name_H-M   'P c a b'
loop_
_symmetry_equiv_pos_as_xyz
  '  X  ,  Y  ,  Z   '
  '   -X  , 1/2-Y   , 1/2+Z  '
  ' 1/2+X   ,   -Y  , 1/2-Z  '
  ' 1/2-X   , 1/2+Y   ,   -Z   '
  '   -X  ,   -Y  ,   -Z   '
  '  X  , 1/2+Y   , 1/2-Z  '
  ' 1/2-X   ,  Y  , 1/2+Z  '
  ' 1/2+X   , 1/2-Y   ,  Z   '
_cell_length_a   38.846(2)
_cell_length_b   7.4340(10)
_cell_length_c   7.3670(10)
_cell_angle_alpha   90
_cell_angle_beta   90
_cell_angle_gamma   90
_cell_volume   2127.5(4)
_cell_formula_units_Z   4
_cell_measurement_temperature   293
_exptl_crystal_density_diffrn   1.557
_diffrn_ambient_temperature   293
_refine_ls_wR_Factor_obs   .039
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  Cd .00000 .00000 .00000 .03220(10)
   Uani 1.00000
  Cl1 .06491(3) -.0134(3) .0477(2) .0444(4) Uani 1.00000
  Cl2 -.00802(4) .2256(2) .2753(2) .0387(5) Uani 1.00000
  N .05890(10)
  .5290(8) .0111(7) .047(2) Uani 1.00000
  C1 .09420(10)
   .4657(9) -.0422(9) .058(3) Uani 1.00000
  C2 .1206(2) .5815(9) .0360(10)
   .081(3) Uani 1.00000
  C3 .15690(10)
   .505(2) .0120(10)
  .070(2) Uani 1.00000
  C4 .1691(2) .3760(10)
   .129(2) .104(5) Uani 1.00000
  C5 .2022(3) .3110(10)
   .110(2) .115(5) Uani 1.00000
  C6 .2223(2) .3740(10)
   -.025(2) .101(5) Uani 1.00000
  C7 .2110(2) .495(2) -.1420(10)
   .103(4) Uani 1.00000
  C8 .1777(2) .5590(10)
   -.1280(10)
   .083(4) Uani 1.00000
  H1 .15352 .32948 .23050 .067(8) Uovl 1.00000
  H2 .21156 .21782 .19768 .067(8) Uovl 1.00000
  H3 .24707 .32688 -.03833 .067(8) Uovl 1.00000
  H4 .22708 .53719 -.24182 .067(8) Uovl 1.00000
  H5 .16864 .65275 -.21738 .067(8) Uovl 1.00000
  H6 .04171 .45161 -.04016 .067(8) Uovl 1.00000
  H7 .05552 .64927 -.03387 .067(8) Uovl 1.00000
  H8 .05689 .52887 .14051 .067(8) Uovl 1.00000
  H9 .09621 .46501 -.17237 .067(8) Uovl 1.00000
  H10 .09758 .34461 .00000 .067(8) Uovl 1.00000
  H11 .11609 .60097 .16241 .067(8) Uovl 1.00000
  H12 .12000 .69794 -.02526 .067(8) Uovl 1.00000
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
  Cd .0460(2) .0253(2) .0253(2) .0020(5) -.0008(3) -.0001(4)
  Cl1 .0437(7) .0458(8) .0436(8) -.0010(10)
   -.0001(5) .0010(10)
  Cl2 .0590(10)
   .0285(7) .0282(7) .0014(8) -.0017(8) -.0070(6)
  N .044(2) .045(4) .051(2) .000(2) -.007(3) -.007(4)
  C1 .053(4) .059(6) .063(5) .001(4) -.007(3) -.007(4)
  C2 .059(4) .069(4) .115(8) .000(4) .004(6) -.020(5)
  C3 .053(3) .066(3) .090(4) -.011(8) .009(5) .003(7)
  C4 .072(7) .119(8) .123(9) .006(7) .006(7) .051(7)
  C5 .087(7) .120(9) .140(10)
  .012(7) -.033(8) .037(8)
  C6 .054(5) .107(7) .140(10)
  -.004(5) -.003(7) -.031(8)
  C7 .073(6) .099(6) .137(8) -.010(10)
   .038(6) .010(10)
  C8 .076(6) .071(6) .101(7) .003(5) .018(5) .017(5)
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
  Cd Cl1 . . 2.5480(10)
   yes
  Cd Cl1 . 5_555 2.5480(10)
  no
  Cd Cl2 . 2_554 2.6450(10)
  no
  Cd Cl2 . 6_545 2.6450(10)
  yes
  Cd Cl2 . . 2.6500(10)
   yes
  Cd Cl2 . 5_555 2.6500(10)
  no
  Cl1 H8 . 6_545 2.3390(10)
  no
  Cl1 Cd . . 2.5480(10)
   no
  Cl1 H7 . 1_545 2.604(2) no
  Cl2 H6 . 2_555 2.3010(10)
  no
  Cl2 Cd . 2_555 2.6450(10)
  no
  Cl2 Cd . . 2.6500(10)
   no
_cod_database_code 2006525