#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202397.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_2202397
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1062
_journal_page_last  m1064
_publ_section_title
;
Polymeric (18-crown-6)bis(2-amidopyridinecaesium) toluene solvate
;
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_[local]_cod_cif_authors_sg_H-M  'C m'
loop_
_publ_author_name
  'Liddle, Stephen T.'
  'Clegg, William'
_chemical_formula_moiety  'C29 H42 Cs2 N4 O6'
_chemical_formula_sum  'C29 H42 Cs2 N4 O6'
_chemical_formula_iupac  '[Cs2 (C5 H5 N2)2 (C12 H24 O6)], C7 H8'
_chemical_formula_weight  808.49
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z'
_cell_length_a  13.0109(10)
_cell_length_b  17.3720(14)
_cell_length_c  7.8427(6)
_cell_angle_alpha  90.00
_cell_angle_beta  107.979(2)
_cell_angle_gamma  90.00
_cell_volume  1686.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.592
_diffrn_ambient_temperature  160(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
  Cs1 0.54337(3) 0.5000 0.55808(5) 0.0412(3) Uani d S 1 . . Cs
  Cs2 0.53181(3) 0.5000 1.04501(4) 0.0398(2) Uani d S 1 . . Cs
  N1 0.5867(9) 0.6431(5) 0.3252(12) 0.056(2) Uani d U 1 . . N
  N2 0.4028(4) 0.6085(3) 0.2416(6) 0.0515(12) Uani d U 1 . . N
  H2N 0.322(4) 0.635(3) 0.191(6) 0.037(13) Uiso d . 1 . . H
  C1 0.6594(6) 0.6920(4) 0.3401(8) 0.0607(17) Uani d DU 1 . . C
  H1 0.7316 0.6754 0.3591 0.073 Uiso calc R 1 . . H
  C2 0.6372(10) 0.7678(5) 0.3297(17) 0.077(2) Uani d DU 1 . . C
  H2 0.6950 0.8033 0.3462 0.092 Uiso calc R 1 . . H
  C3 0.5353(13) 0.7953(3) 0.296(2) 0.0702(15) Uani d DU 1 . . C
  H3 0.5223 0.8491 0.2859 0.084 Uiso calc R 1 . . H
  C4 0.4519(10) 0.7457(5) 0.2780(14) 0.077(3) Uani d DU 1 . . C
  H4 0.3803 0.7633 0.2608 0.092 Uiso calc R 1 . . H
  C5 0.4802(9) 0.6582(6) 0.2867(13) 0.051(2) Uani d DU 1 . . C
  O1 0.7602(10) 0.5000 0.9015(16) 0.081(4) Uani d SDU 1 . . O
  O2 0.6388(8) 0.6418(4) 0.8835(12) 0.074(2) Uani d DU 1 . . O
  O3 0.4197(7) 0.6345(4) 0.7223(9) 0.0673(19) Uani d DU 1 . . O
  O4 0.3166(8) 0.5000 0.7064(15) 0.076(3) Uani d SDU 1 . . O
  C6 0.8016(9) 0.5711(7) 0.9845(16) 0.091(3) Uani d DU 1 . . C
  H6A 0.8804 0.5728 1.0038 0.109 Uiso calc R 1 . . H
  H6B 0.7901 0.5736 1.1034 0.109 Uiso calc R 1 . . H
  C7 0.7501(10) 0.6398(7) 0.8767(16) 0.097(3) Uani d DU 1 . . C
  H7A 0.7890 0.6874 0.9286 0.117 Uiso calc R 1 . . H
  H7B 0.7508 0.6348 0.7513 0.117 Uiso calc R 1 . . H
  C8 0.6008(13) 0.7062(5) 0.7947(13) 0.099(3) Uani d DU 1 . . C
  H8A 0.6020 0.7046 0.6692 0.118 Uiso calc R 1 . . H
  H8B 0.6395 0.7525 0.8556 0.118 Uiso calc R 1 . . H
  C9 0.4897(13) 0.7008(6) 0.8073(16) 0.109(4) Uani d DU 1 . . C
  H9A 0.4954 0.7009 0.9361 0.131 Uiso calc R 1 . . H
  H9B 0.4511 0.7486 0.7549 0.131 Uiso calc R 1 . . H
  C10 0.3123(10) 0.6290(9) 0.716(2) 0.122(4) Uani d DU 1 . . C
  H10A 0.2738 0.6767 0.6635 0.146 Uiso calc R 1 . . H
  H10B 0.3083 0.6242 0.8400 0.146 Uiso calc R 1 . . H
  C11 0.2592(11) 0.5630(8) 0.6108(18) 0.114(4) Uani d DU 1 . . C
  H11A 0.1819 0.5606 0.6037 0.137 Uiso calc R 1 . . H
  H11B 0.2649 0.5650 0.4879 0.137 Uiso calc R 1 . . H
  C12 0.5908(8) 1.0000 0.9116(16) 0.072(3) Uani d SU 1 . . C
  C13 0.5411(14) 0.9324(4) 0.826(2) 0.081(3) Uani d U 1 . . C
  H13 0.5612 0.8844 0.8855 0.097 Uiso calc R 1 . . H
  C14 0.4648(7) 0.9335(5) 0.6611(12) 0.094(3) Uani d U 1 . . C
  H14 0.4398 0.8850 0.6088 0.113 Uiso calc R 1 . . H
  C15 0.4190(12) 1.0000 0.559(3) 0.096(5) Uani d SU 1 . . C
  H15 0.3669 1.0000 0.4437 0.115 Uiso calc SR 1 . . H
  C16 0.6800(16) 1.0000 1.069(2) 0.155(9) Uani d SU 1 . . C
  H16A 0.7024 1.0531 1.1033 0.232 Uiso calc PR 0.25 . . H
  H16B 0.7400 0.9716 1.0483 0.232 Uiso calc PR 0.25 . . H
  H16C 0.6594 0.9752 1.1664 0.232 Uiso calc PR 0.25 . . H
  H16D 0.6988 0.9469 1.1087 0.232 Uiso calc PR 0.25 . . H
  H16E 0.6612 1.0284 1.1637 0.232 Uiso calc PR 0.25 . . H
  H16F 0.7418 1.0248 1.0456 0.232 Uiso calc PR 0.25 . . 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
  Cs1 0.0662(7) 0.0356(4) 0.0282(6) 0.000 0.0239(5) 0.000
  Cs2 0.0638(7) 0.0361(4) 0.0232(5) 0.000 0.0190(5) 0.000
  N1 0.072(4) 0.072(4) 0.027(4) -0.015(3) 0.019(4) 0.004(3)
  N2 0.053(3) 0.066(3) 0.037(2) -0.004(2) 0.015(2) -0.003(2)
  C1 0.059(4) 0.082(5) 0.042(3) -0.014(3) 0.019(3) 0.003(3)
  C2 0.115(5) 0.068(5) 0.054(5) 0.002(5) 0.036(5) -0.008(4)
  C3 0.127(4) 0.037(3) 0.051(3) 0.014(6) 0.034(3) 0.016(6)
  C4 0.107(6) 0.085(6) 0.037(5) -0.013(5) 0.020(5) -0.005(5)
  C5 0.056(5) 0.083(6) 0.023(4) -0.039(5) 0.024(4) -0.018(4)
  O1 0.077(8) 0.127(8) 0.036(7) 0.000 0.013(6) 0.000
  O2 0.137(6) 0.038(3) 0.062(5) 0.000(4) 0.050(4) -0.001(3)
  O3 0.117(5) 0.062(4) 0.033(3) 0.062(4) 0.038(3) 0.012(3)
  O4 0.028(5) 0.154(8) 0.045(8) 0.000 0.010(5) 0.000
  C6 0.037(4) 0.180(9) 0.050(6) -0.045(5) 0.004(4) -0.020(6)
  C7 0.125(6) 0.127(7) 0.033(5) -0.105(5) 0.013(5) -0.006(5)
  C8 0.248(8) 0.025(5) 0.042(6) -0.040(5) 0.073(7) 0.001(4)
  C9 0.207(8) 0.051(7) 0.070(8) 0.041(5) 0.045(8) 0.034(6)
  C10 0.121(8) 0.173(10) 0.065(8) 0.074(7) 0.020(7) -0.023(8)
  C11 0.080(7) 0.201(11) 0.062(8) 0.053(6) 0.023(6) -0.007(7)
  C12 0.065(6) 0.067(7) 0.094(7) 0.000 0.037(5) 0.000
  C13 0.102(5) 0.047(3) 0.114(8) -0.010(6) 0.063(5) -0.003(5)
  C14 0.087(6) 0.097(7) 0.100(6) -0.005(5) 0.029(4) -0.014(5)
  C15 0.058(8) 0.058(8) 0.179(16) 0.000 0.048(8) 0.000
  C16 0.119(14) 0.26(3) 0.084(10) 0.000 0.031(8) 0.000
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
  Cs1 N1 . 3.235(9) yes
  Cs1 N1 2_565 3.235(9) no
  Cs1 N2 . 3.202(5) yes
  Cs1 N2 2_565 3.202(5) no
  Cs1 O1 . 3.243(12) yes
  Cs1 O2 . 3.488(8) yes
  Cs1 O2 2_565 3.488(8) no
  Cs1 O3 . 3.315(6) yes
  Cs1 O3 2_565 3.315(6) no
  Cs1 O4 . 3.490(10) yes
  Cs2 N1 1_556 3.247(9) yes
  Cs2 N1 2_566 3.247(9) no
  Cs2 N2 2_566 3.216(5) no
  Cs2 N2 1_556 3.216(5) yes
  Cs2 O1 . 3.487(13) yes
  Cs2 O2 . 3.272(8) yes
  Cs2 O2 2_565 3.272(8) no
  Cs2 O3 . 3.423(6) yes
  Cs2 O3 2_565 3.423(6) no
  Cs2 O4 . 3.210(10) yes
  N1 Cs2 1_554 3.247(9) no
  N1 C1 . 1.250(11) no
  N1 C5 . 1.350(8) no
  N2 Cs2 1_554 3.216(5) no
  N2 H2N . 1.11(5) no
  N2 C5 . 1.289(10) no
  C1 H1 . 0.950 no
  C1 C2 . 1.344(10) no
  C2 H2 . 0.950 no
  C2 C3 . 1.358(11) no
  C3 H3 . 0.950 no
  C3 C4 . 1.357(10) no
  C4 H4 . 0.950 no
  C4 C5 . 1.562(11) no
  O1 C6 . 1.422(9) no
  O1 C6 2_565 1.422(9) no
  O2 C7 . 1.465(10) no
  O2 C8 . 1.330(9) no
  O3 C9 . 1.492(11) no
  O3 C10 . 1.387(11) no
  O4 C11 . 1.404(10) no
  O4 C11 2_565 1.404(10) no
  C6 H6A . 0.990 no
  C6 H6B . 0.990 no
  C6 C7 . 1.496(10) no
  C7 H7A . 0.990 no
  C7 H7B . 0.990 no
  C8 H8A . 0.990 no
  C8 H8B . 0.990 no
  C8 C9 . 1.483(9) no
  C9 H9A . 0.990 no
  C9 H9B . 0.990 no
  C10 H10A . 0.990 no
  C10 H10B . 0.990 no
  C10 C11 . 1.458(12) no
  C11 H11A . 0.990 no
  C11 H11B . 0.990 no
  C12 C13 . 1.406(10) no
  C12 C13 2_575 1.406(10) no
  C12 C16 . 1.41(2) no
  C13 H13 . 0.950 no
  C13 C14 . 1.368(16) no
  C14 H14 . 0.950 no
  C14 C15 . 1.426(14) no
  C15 C14 2_575 1.426(14) no
  C15 H15 . 0.950 no
  C16 H16A . 0.980 no
  C16 H16B . 0.980 no
  C16 H16C . 0.980 no
  C16 H16D . 0.980 no
  C16 H16E . 0.980 no
  C16 H16F . 0.980 no