#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013758.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_2013758
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m140
_journal_page_last  m142
_publ_section_title
;
cis-Bis[1,3-bis(2-fluorophenyl)triazenido-\k^2^N^3^]bis(pyridine-\kN)cadmium(II)
;
loop_
_publ_author_name
  'H\"orner, Manfredo'
  'Carratu, Vanessa S.'
  'Bordinhao, Jairo'
  'Silva, Angela'
  'Niquet, Elke'
_chemical_formula_moiety  'C34 H26 Cd F4 N8'
_chemical_formula_sum  'C34 H26 Cd F4 N8'
_chemical_formula_iupac  '[Cd (C12 H8 F2 N3)2 (C5 H5 N)2]'
_chemical_formula_weight  735.03
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, z+1/2'
  'x, -y, z+1/2'
  '-x, -y, z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, y+1/2, z+1'
  'x+1/2, -y+1/2, z+1'
  '-x+1/2, -y+1/2, z+1/2'
_cell_length_a  9.835(3)
_cell_length_b  19.229(2)
_cell_length_c  16.750(6)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3167.6(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  208(2)
_exptl_crystal_density_diffrn  1.541
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
  Cd 0.0000 0.5000 0.15184(2) 0.03215(6) Uani d S 1 . . Cd
  F1 -0.33216(14) 0.46022(7) 0.10125(8) 0.0443(3) Uani d . 1 . . F
  F2 0.31412(15) 0.46036(9) 0.24216(11) 0.0613(5) Uani d . 1 . . F
  N11 -0.13961(18) 0.40780(9) 0.19869(10) 0.0299(4) Uani d . 1 . . N
  N12 -0.0601(2) 0.38504(10) 0.25583(10) 0.0307(4) Uani d . 1 . . N
  N13 0.0556(2) 0.41796(10) 0.25311(10) 0.0297(4) Uani d . 1 . . N
  N31 0.1070(2) 0.43196(10) 0.05402(11) 0.0345(4) Uani d . 1 . . N
  C11 -0.2649(2) 0.37376(11) 0.19365(12) 0.0301(4) Uani d . 1 . . C
  C12 -0.3632(2) 0.40201(11) 0.14298(15) 0.0337(4) Uani d . 1 . . C
  C13 -0.4899(3) 0.37369(14) 0.13303(12) 0.0412(6) Uani d . 1 . . C
  H13 -0.5523 0.3944 0.0988 0.049 Uiso calc R 1 . . H
  C14 -0.5241(3) 0.31382(15) 0.17462(15) 0.0464(7) Uani d . 1 . . C
  H14 -0.6097 0.2939 0.1686 0.056 Uiso calc R 1 . . H
  C15 -0.4290(3) 0.28393(13) 0.22534(14) 0.0419(5) Uani d . 1 . . C
  H15 -0.4514 0.2438 0.2535 0.050 Uiso calc R 1 . . H
  C16 -0.3019(2) 0.31285(11) 0.23453(13) 0.0353(5) Uani d . 1 . . C
  H16 -0.2394 0.2917 0.2684 0.042 Uiso calc R 1 . . H
  C21 0.1468(2) 0.40016(11) 0.31434(12) 0.0315(4) Uani d . 1 . . C
  C22 0.2802(2) 0.42252(13) 0.30704(15) 0.0423(5) Uani d . 1 . . C
  C23 0.3797(3) 0.40804(17) 0.36286(19) 0.0574(7) Uani d . 1 . . C
  H23 0.4685 0.4233 0.3552 0.069 Uiso calc R 1 . . H
  C24 0.3453(3) 0.37071(17) 0.42978(17) 0.0581(8) Uani d . 1 . . C
  H24 0.4109 0.3603 0.4680 0.070 Uiso calc R 1 . . H
  C25 0.2126(3) 0.34857(15) 0.44014(16) 0.0518(7) Uani d . 1 . . C
  H25 0.1891 0.3238 0.4858 0.062 Uiso calc R 1 . . H
  C26 0.1148(2) 0.36281(12) 0.38349(12) 0.0384(5) Uani d . 1 . . C
  H26 0.0262 0.3474 0.3914 0.046 Uiso calc R 1 . . H
  C32 0.1659(3) 0.45526(13) -0.01303(13) 0.0399(5) Uani d . 1 . . C
  H32 0.1585 0.5023 -0.0253 0.048 Uiso calc R 1 . . H
  C33 0.2367(3) 0.41286(14) -0.06455(15) 0.0457(6) Uani d . 1 . . C
  H33 0.2760 0.4308 -0.1107 0.055 Uiso calc R 1 . . H
  C34 0.2483(3) 0.34292(16) -0.04616(15) 0.0503(7) Uani d . 1 . . C
  H34 0.2965 0.3131 -0.0795 0.060 Uiso calc R 1 . . H
  C35 0.1875(3) 0.31804(14) 0.02228(15) 0.0479(6) Uani d . 1 . . C
  H35 0.1935 0.2712 0.0357 0.057 Uiso calc R 1 . . H
  C36 0.1176(3) 0.36399(12) 0.07044(14) 0.0404(5) Uani d . 1 . . C
  H36 0.0760 0.3470 0.1163 0.049 Uiso calc R 1 . . 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
  Cd 0.04344(10) 0.02300(8) 0.03001(9) 0.00282(11) 0.000 0.000
  F1 0.0439(8) 0.0441(8) 0.0448(7) -0.0073(7) -0.0085(6) 0.0156(7)
  F2 0.0391(8) 0.0712(12) 0.0736(11) -0.0006(8) 0.0023(8) 0.0242(10)
  N11 0.0304(9) 0.0288(9) 0.0306(8) 0.0025(7) -0.0020(7) 0.0014(7)
  N12 0.0344(9) 0.0281(9) 0.0295(8) 0.0040(8) 0.0003(7) -0.0019(7)
  N13 0.0303(9) 0.0300(9) 0.0288(9) 0.0040(8) -0.0017(7) 0.0001(7)
  N31 0.0373(11) 0.0298(10) 0.0365(10) 0.0001(8) 0.0008(8) -0.0021(8)
  C11 0.0334(11) 0.0279(10) 0.0291(10) -0.0004(9) 0.0025(8) -0.0025(8)
  C12 0.0377(10) 0.0324(9) 0.0311(12) -0.0038(8) -0.0012(10) 0.0022(10)
  C13 0.0349(11) 0.0501(12) 0.0386(15) -0.0006(11) -0.0045(9) 0.0035(8)
  C14 0.0408(15) 0.0524(15) 0.0460(14) -0.0143(11) 0.0008(9) -0.0019(10)
  C15 0.0478(14) 0.0343(12) 0.0437(13) -0.0082(11) 0.0072(11) 0.0038(10)
  C16 0.0416(12) 0.0288(10) 0.0354(10) 0.0006(9) 0.0000(10) 0.0007(9)
  C21 0.0349(10) 0.0269(10) 0.0328(10) 0.0087(9) -0.0045(9) -0.0038(8)
  C22 0.0378(12) 0.0393(12) 0.0499(13) 0.0072(10) -0.0038(10) -0.0003(11)
  C23 0.0393(14) 0.0616(19) 0.0713(18) 0.0063(14) -0.0172(13) -0.0084(15)
  C24 0.0579(17) 0.0639(18) 0.0524(14) 0.0246(15) -0.0223(13) -0.0072(14)
  C25 0.0656(19) 0.0494(15) 0.0404(13) 0.0202(14) -0.0067(13) 0.0050(11)
  C26 0.0419(12) 0.0366(11) 0.0368(13) 0.0099(10) -0.0009(9) 0.0022(8)
  C32 0.0410(13) 0.0401(13) 0.0388(11) -0.0066(11) 0.0002(9) -0.0001(10)
  C33 0.0403(13) 0.0584(16) 0.0386(11) -0.0074(12) 0.0046(10) -0.0024(12)
  C34 0.0474(14) 0.0614(17) 0.0420(12) 0.0157(13) 0.0025(11) -0.0155(12)
  C35 0.0620(16) 0.0393(13) 0.0423(13) 0.0128(12) -0.0025(12) -0.0068(11)
  C36 0.0535(15) 0.0335(12) 0.0343(10) 0.0049(11) 0.0019(10) -0.0014(9)
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
  Cd N31 . 2.3461(19) yes
  Cd N31 4_565 2.3461(19) no
  Cd N11 4_565 2.3757(18) no
  Cd N11 . 2.3757(18) yes
  Cd N13 4_565 2.3800(19) no
  Cd N13 . 2.3800(19) yes
  F1 C12 . 1.354(2) no
  F1 C24 2_554 3.351(3) no
  F2 C22 . 1.350(3) no
  F2 C13 1_655 3.136(3) no
  N11 N12 . 1.311(2) yes
  N11 C11 . 1.398(3) yes
  N12 N13 . 1.303(3) yes
  N13 C21 . 1.405(3) yes
  N31 C36 . 1.340(3) no
  N31 C32 . 1.341(3) no
  C11 C12 . 1.397(3) no
  C11 C16 . 1.405(3) no
  C12 C13 . 1.370(3) no
  C13 C14 . 1.387(4) no
  C13 H13 . 0.9300 no
  C14 C15 . 1.388(4) no
  C14 H14 . 0.9300 no
  C15 C16 . 1.377(3) no
  C15 H15 . 0.9300 no
  C16 H16 . 0.9300 no
  C21 C22 . 1.385(3) no
  C21 C26 . 1.399(3) no
  C22 C23 . 1.382(4) no
  C23 C24 . 1.374(4) no
  C23 H23 . 0.9300 no
  C24 C25 . 1.384(4) no
  C24 H24 . 0.9300 no
  C25 C26 . 1.378(3) no
  C25 H25 . 0.9300 no
  C26 H26 . 0.9300 no
  C32 C33 . 1.377(3) no
  C32 H32 . 0.9300 no
  C33 C34 . 1.384(4) no
  C33 H33 . 0.9300 no
  C34 C35 . 1.379(4) no
  C34 H34 . 0.9300 no
  C35 C36 . 1.380(3) no
  C35 H35 . 0.9300 no
  C36 H36 . 0.9300 no