#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202515.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_2202515
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1028
_journal_page_last  m1030
_publ_section_title
;
Bis(2-aminopyridine)bis(4-fluorobenzoato)cadmium(II)
;
loop_
_publ_author_name
  'Zhu, Hai-Liang'
  'Qu, Yang'
  'You, Zhong-Lu'
  'Wang, Zhen-Dong'
  'Yang, Feng'
  'Tan, Min-Yu'
_chemical_formula_moiety  'C24 H20 Cd F2 N4 O4'
_chemical_formula_sum  'C24 H20 Cd F2 N4 O4'
_chemical_formula_iupac  '[Cd (C7 H4 F2 O2)2 (C5 H6 N2)2]'
_chemical_formula_weight  578.84
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  9.185(4)
_cell_length_b  11.737(5)
_cell_length_c  22.328(8)
_cell_angle_alpha  90.00
_cell_angle_beta  95.167(6)
_cell_angle_gamma  90.00
_cell_volume  2397.3(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.604
_diffrn_ambient_temperature  298(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
  Cd1 0.30839(2) 0.455301(17) 0.126392(8) 0.04424(8) Uani d . 1 . . Cd
  F1 -0.1650(2) 1.04451(17) 0.04676(11) 0.0980(7) Uani d . 1 . . F
  F2 1.0936(3) 0.4956(3) 0.34037(12) 0.1377(11) Uani d . 1 . . F
  N1 0.1136(3) 0.35008(19) 0.15153(10) 0.0469(6) Uani d . 1 . . N
  N2 0.2246(3) 0.2743(2) 0.23910(11) 0.0785(9) Uani d . 1 . . N
  H2A 0.3019 0.3126 0.2334 0.094 Uiso calc R 1 . . H
  H2B 0.2231 0.2312 0.2702 0.094 Uiso calc R 1 . . H
  N3 0.3841(2) 0.33346(19) 0.05545(9) 0.0427(5) Uani d . 1 . . N
  N4 0.3310(3) 0.44984(19) -0.02725(10) 0.0520(6) Uani d . 1 . . N
  H4A 0.2809 0.4930 -0.0057 0.062 Uiso calc R 1 . . H
  H4B 0.3385 0.4662 -0.0644 0.062 Uiso calc R 1 . . H
  O1 0.2414(2) 0.64224(17) 0.14766(9) 0.0614(6) Uani d . 1 . . O
  O2 0.1615(2) 0.57333(16) 0.05945(9) 0.0554(5) Uani d . 1 . . O
  O3 0.4679(2) 0.4111(2) 0.21046(9) 0.0719(7) Uani d . 1 . . O
  O4 0.5587(2) 0.52008(18) 0.14458(9) 0.0595(6) Uani d . 1 . . O
  C1 0.1657(3) 0.6526(2) 0.09786(13) 0.0448(7) Uani d . 1 . . C
  C2 0.0796(3) 0.7582(2) 0.08387(12) 0.0432(7) Uani d . 1 . . C
  C3 0.1121(3) 0.8580(3) 0.11491(13) 0.0580(8) Uani d . 1 . . C
  H3 0.1892 0.8594 0.1449 0.070 Uiso calc R 1 . . H
  C4 0.0320(4) 0.9552(3) 0.10209(16) 0.0681(9) Uani d . 1 . . C
  H4 0.0553 1.0229 0.1224 0.082 Uiso calc R 1 . . H
  C5 -0.0823(4) 0.9501(3) 0.05901(16) 0.0639(9) Uani d . 1 . . C
  C6 -0.1193(3) 0.8534(3) 0.02786(16) 0.0675(9) Uani d . 1 . . C
  H6 -0.1991 0.8521 -0.0009 0.081 Uiso calc R 1 . . H
  C7 -0.0357(3) 0.7571(3) 0.03988(14) 0.0570(8) Uani d . 1 . . C
  H7 -0.0573 0.6907 0.0181 0.068 Uiso calc R 1 . . H
  C8 0.5717(3) 0.4677(2) 0.19350(12) 0.0465(7) Uani d . 1 . . C
  C9 0.7113(3) 0.4749(2) 0.23244(12) 0.0482(7) Uani d . 1 . . C
  C10 0.8243(4) 0.5411(3) 0.21637(16) 0.0664(9) Uani d . 1 . . C
  H10 0.8132 0.5820 0.1806 0.080 Uiso calc R 1 . . H
  C11 0.9546(4) 0.5482(4) 0.2524(2) 0.0864(12) Uani d . 1 . . C
  H11 1.0314 0.5929 0.2414 0.104 Uiso calc R 1 . . H
  C12 0.9664(5) 0.4882(4) 0.3041(2) 0.0899(15) Uani d . 1 . . C
  C13 0.8573(5) 0.4229(4) 0.32235(18) 0.0895(13) Uani d . 1 . . C
  H13 0.8691 0.3840 0.3587 0.107 Uiso calc R 1 . . H
  C14 0.7283(4) 0.4155(3) 0.28591(14) 0.0679(9) Uani d . 1 . . C
  H14 0.6525 0.3702 0.2974 0.082 Uiso calc R 1 . . H
  C15 0.1066(3) 0.2817(2) 0.19963(13) 0.0513(7) Uani d . 1 . . C
  C16 -0.0212(4) 0.2205(3) 0.20792(15) 0.0636(9) Uani d . 1 . . C
  H16 -0.0253 0.1745 0.2417 0.076 Uiso calc R 1 . . H
  C17 -0.1379(4) 0.2282(3) 0.16716(17) 0.0711(10) Uani d . 1 . . C
  H17 -0.2224 0.1872 0.1725 0.085 Uiso calc R 1 . . H
  C18 -0.1317(4) 0.2973(3) 0.11744(16) 0.0671(9) Uani d . 1 . . C
  H18 -0.2110 0.3033 0.0886 0.081 Uiso calc R 1 . . H
  C19 -0.0067(3) 0.3560(3) 0.11187(13) 0.0577(8) Uani d . 1 . . C
  H19 -0.0033 0.4035 0.0787 0.069 Uiso calc R 1 . . H
  C20 0.3979(3) 0.3567(2) -0.00280(12) 0.0418(6) Uani d . 1 . . C
  C21 0.4801(3) 0.2842(3) -0.03770(13) 0.0523(8) Uani d . 1 . . C
  H21 0.4920 0.3018 -0.0776 0.063 Uiso calc R 1 . . H
  C22 0.5412(3) 0.1889(3) -0.01210(15) 0.0596(8) Uani d . 1 . . C
  H22 0.5963 0.1411 -0.0344 0.072 Uiso calc R 1 . . H
  C23 0.5220(3) 0.1619(3) 0.04723(15) 0.0607(9) Uani d . 1 . . C
  H23 0.5608 0.0954 0.0648 0.073 Uiso calc R 1 . . H
  C24 0.4448(3) 0.2359(3) 0.07853(13) 0.0552(8) Uani d . 1 . . C
  H24 0.4327 0.2187 0.1184 0.066 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
  Cd1 0.05076(14) 0.04722(13) 0.03435(12) 0.00130(11) 0.00175(9) 0.00197(9)
  F1 0.0889(16) 0.0733(14) 0.131(2) 0.0400(12) 0.0058(14) 0.0078(12)
  F2 0.0763(16) 0.187(3) 0.138(2) 0.0477(17) -0.0547(15) -0.073(2)
  N1 0.0560(15) 0.0482(14) 0.0371(13) -0.0036(12) 0.0069(11) -0.0005(11)
  N2 0.084(2) 0.094(2) 0.0554(18) -0.0253(18) -0.0033(16) 0.0336(15)
  N3 0.0463(14) 0.0454(14) 0.0363(13) 0.0010(11) 0.0037(10) 0.0001(10)
  N4 0.0701(17) 0.0499(14) 0.0372(13) 0.0070(13) 0.0111(12) 0.0045(11)
  O1 0.0725(15) 0.0574(13) 0.0508(12) 0.0136(11) -0.0131(11) -0.0079(10)
  O2 0.0733(15) 0.0446(12) 0.0482(12) 0.0066(10) 0.0044(10) -0.0061(9)
  O3 0.0595(14) 0.1002(18) 0.0543(13) -0.0213(13) -0.0043(11) 0.0227(12)
  O4 0.0628(14) 0.0733(15) 0.0415(12) 0.0006(11) -0.0004(10) 0.0118(10)
  C1 0.0457(17) 0.0423(17) 0.0479(17) -0.0017(13) 0.0127(14) -0.0029(13)
  C2 0.0425(16) 0.0442(16) 0.0436(16) 0.0015(13) 0.0067(13) -0.0016(13)
  C3 0.062(2) 0.0545(19) 0.0548(19) 0.0057(16) -0.0068(15) -0.0121(15)
  C4 0.082(3) 0.0496(19) 0.072(2) 0.0110(19) 0.0039(19) -0.0132(17)
  C5 0.054(2) 0.058(2) 0.081(2) 0.0173(18) 0.0161(18) 0.0076(18)
  C6 0.0470(19) 0.068(2) 0.084(2) 0.0022(18) -0.0129(17) 0.0038(19)
  C7 0.0529(19) 0.0506(18) 0.065(2) -0.0049(15) -0.0068(16) -0.0079(15)
  C8 0.0507(18) 0.0520(18) 0.0369(16) 0.0068(15) 0.0038(13) -0.0034(14)
  C9 0.0457(18) 0.0566(19) 0.0419(16) 0.0102(15) 0.0009(13) -0.0093(13)
  C10 0.056(2) 0.079(2) 0.063(2) -0.0009(19) 0.0035(17) -0.0122(18)
  C11 0.052(2) 0.104(3) 0.103(3) -0.004(2) 0.005(2) -0.036(3)
  C12 0.061(3) 0.117(4) 0.086(3) 0.037(3) -0.026(2) -0.052(3)
  C13 0.093(3) 0.110(3) 0.059(2) 0.034(3) -0.024(2) -0.007(2)
  C14 0.073(2) 0.081(2) 0.0486(19) 0.0150(19) -0.0034(17) 0.0029(17)
  C15 0.064(2) 0.0452(18) 0.0457(18) -0.0046(15) 0.0102(15) -0.0029(14)
  C16 0.079(2) 0.054(2) 0.060(2) -0.0122(18) 0.0191(19) 0.0075(16)
  C17 0.070(2) 0.063(2) 0.083(3) -0.0152(19) 0.017(2) -0.0025(19)
  C18 0.056(2) 0.066(2) 0.079(2) -0.0095(18) -0.0007(18) -0.0058(19)
  C19 0.066(2) 0.059(2) 0.0474(18) -0.0006(17) 0.0023(16) -0.0016(15)
  C20 0.0431(16) 0.0418(16) 0.0402(16) -0.0065(13) 0.0024(12) -0.0037(13)
  C21 0.0577(19) 0.056(2) 0.0442(17) -0.0016(15) 0.0110(14) -0.0051(14)
  C22 0.055(2) 0.059(2) 0.065(2) 0.0087(16) 0.0112(16) -0.0111(17)
  C23 0.058(2) 0.057(2) 0.066(2) 0.0164(16) 0.0013(17) 0.0043(16)
  C24 0.061(2) 0.0566(19) 0.0470(18) 0.0045(16) 0.0012(15) 0.0064(15)
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
  Cd1 N1 . 2.285(2) y
  Cd1 N3 . 2.288(2) y
  Cd1 O3 . 2.333(2) y
  Cd1 O1 . 2.339(2) y
  Cd1 O2 . 2.369(2) y
  Cd1 O4 . 2.421(2) y
  F1 C5 . 1.357(3) ?
  F2 C12 . 1.364(4) ?
  N1 C15 . 1.347(3) ?
  N1 C19 . 1.354(4) ?
  N2 C15 . 1.336(4) ?
  N2 H2A . 0.86 ?
  N2 H2B . 0.86 ?
  N3 C20 . 1.346(3) ?
  N3 C24 . 1.355(3) ?
  N4 C20 . 1.345(3) ?
  N4 H4A . 0.86 ?
  N4 H4B . 0.86 ?
  O1 C1 . 1.263(3) ?
  O2 C1 . 1.263(3) ?
  O3 C8 . 1.249(3) ?
  O4 C8 . 1.250(3) ?
  C1 C2 . 1.488(4) ?
  C2 C7 . 1.378(4) ?
  C2 C3 . 1.380(4) ?
  C3 C4 . 1.374(4) ?
  C3 H3 . 0.93 ?
  C4 C5 . 1.360(5) ?
  C4 H4 . 0.93 ?
  C5 C6 . 1.359(5) ?
  C6 C7 . 1.379(4) ?
  C6 H6 . 0.93 ?
  C7 H7 . 0.93 ?
  C8 C9 . 1.485(4) ?
  C9 C10 . 1.370(4) ?
  C9 C14 . 1.379(4) ?
  C10 C11 . 1.383(5) ?
  C10 H10 . 0.93 ?
  C11 C12 . 1.348(6) ?
  C11 H11 . 0.93 ?
  C12 C13 . 1.353(6) ?
  C13 C14 . 1.379(5) ?
  C13 H13 . 0.93 ?
  C14 H14 . 0.93 ?
  C15 C16 . 1.403(4) ?
  C16 C17 . 1.345(4) ?
  C16 H16 . 0.93 ?
  C17 C18 . 1.380(5) ?
  C17 H17 . 0.93 ?
  C18 C19 . 1.354(4) ?
  C18 H18 . 0.93 ?
  C19 H19 . 0.93 ?
  C20 C21 . 1.416(4) ?
  C21 C22 . 1.355(4) ?
  C21 H21 . 0.93 ?
  C22 C23 . 1.389(4) ?
  C22 H22 . 0.93 ?
  C23 C24 . 1.355(4) ?
  C23 H23 . 0.93 ?
  C24 H24 . 0.93 ?