#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008977.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_2008977
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1453
_journal_page_last  1457
_publ_section_title
;
Aqua(benzo-15-crown-5)lithium--hexa-\m-iodotetracopper--benzo-15-crown-5
(2/1/2), bis[bis(benzo-15-crown-5)caesium] hexa-\m-iodotetracopper and
\m-aqua-bis[aqua(18-crown-6)sodium] hexa-\m-iodotetracopper
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Aliya Nurtaeva'
  'Elizabeth M. Holt'
_chemical_name_common
;
Di[Aquo Lithium Di(benzo-15-crown-5)] Tetracopper Hexaiodide
;
_chemical_formula_moiety  '2C14 H22 Li O6 1+, 2C14 H20 O5, Cu4 I6 2-'
_chemical_formula_sum  'C56 H42 Cu4 I6 Li2 O22'
_chemical_formula_iupac  '[Li (C14 H20 O5) (H2 O)]2 [Cu4 I6], 2C14 H20 O5'
_chemical_formula_weight  2138.6
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  11.081(8)
_cell_length_b  16.103(10)
_cell_length_c  22.211(14)
_cell_angle_alpha  90.0
_cell_angle_beta  90.38(3)
_cell_angle_gamma  90.0
_cell_volume  3963(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.787
_diffrn_ambient_temperature  293(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
  Cu1 0.3753(2) 0.44761(14) 0.46890(11) 0.0662(10) Uani d P 0.5 . . Cu
  Cu2 0.5974(2) 0.54040(13) 0.44725(10) 0.0641(10) Uani d P 0.5 . . Cu
  Cu3 0.5541(2) 0.41755(14) 0.45806(11) 0.0694(11) Uani d P 0.5 . . Cu
  Cu4 0.4230(2) 0.57298(13) 0.45811(10) 0.0637(10) Uani d P 0.5 . . Cu
  I1 0.45921(6) 0.48411(4) 0.36172(3) 0.0678(2) Uani d . 1 . . I
  I2 0.42724(7) 0.30658(4) 0.51974(3) 0.0766(3) Uani d . 1 . . I
  I3 0.21900(6) 0.54740(4) 0.51437(3) 0.0729(2) Uani d . 1 . . I
  Li1 -0.1090(16) 0.4319(11) 0.8772(9) 0.082(5) Uani d . 1 . . Li
  O99 -0.0256(6) 0.3684(4) 0.8162(3) 0.0741(18) Uani d . 1 . . O
  H99A -0.0063 0.3174 0.8181 0.050 Uiso d R 1 . . H
  H99B -0.0053 0.3787 0.7801 0.050 Uiso d R 1 . . H
  O1 0.0301(5) 0.5345(3) 0.8919(3) 0.0590(15) Uani d . 1 . . O
  C2 0.0286(10) 0.5956(6) 0.8433(5) 0.077(3) Uani d . 1 . . C
  H2A 0.0592 0.5700 0.8075 0.080 Uiso d R 1 . . H
  H2B 0.0774 0.6430 0.8529 0.080 Uiso d R 1 . . H
  C3 -0.1017(10) 0.6183(7) 0.8334(5) 0.085(3) Uani d . 1 . . C
  H3A -0.1098 0.6581 0.8014 0.080 Uiso d R 1 . . H
  H3B -0.1322 0.6426 0.8697 0.080 Uiso d R 1 . . H
  O4 -0.1638(6) 0.5433(5) 0.8186(3) 0.084(2) Uani d . 1 . . O
  C5 -0.2939(11) 0.5517(10) 0.8142(6) 0.116(5) Uani d . 1 . . C
  H5A -0.3133 0.5819 0.7782 0.080 Uiso d R 1 . . H
  H5B -0.3234 0.5824 0.8481 0.080 Uiso d R 1 . . H
  C6 -0.3486(12) 0.4669(11) 0.8146(7) 0.131(6) Uani d . 1 . . C
  H6A -0.3214 0.4366 0.7800 0.080 Uiso d R 1 . . H
  H6B -0.4350 0.4708 0.8130 0.080 Uiso d R 1 . . H
  O7 -0.3116(7) 0.4292(5) 0.8692(4) 0.095(2) Uani d . 1 . . O
  C8 -0.3574(12) 0.3451(9) 0.8757(8) 0.132(6) Uani d . 1 . . C
  H8A -0.3338 0.3096 0.8432 0.080 Uiso d R 1 . . H
  H8B -0.4439 0.3457 0.8779 0.080 Uiso d R 1 . . H
  C9 -0.3040(13) 0.3146(8) 0.9312(8) 0.127(6) Uani d . 1 . . C
  H9A -0.3285 0.2584 0.9388 0.080 Uiso d R 1 . . H
  H9B -0.3322 0.3487 0.9637 0.080 Uiso d R 1 . . H
  O10 -0.1752(7) 0.3195(4) 0.9316(3) 0.085(2) Uani d . 1 . . O
  C11 -0.1171(14) 0.3044(7) 0.9886(6) 0.109(5) Uani d . 1 . . C
  H11A -0.1285 0.2472 0.9992 0.080 Uiso d R 1 . . H
  H11B -0.1519 0.3381 1.0197 0.080 Uiso d R 1 . . H
  C12 0.0142(12) 0.3217(6) 0.9826(5) 0.089(4) Uani d . 1 . . C
  H12A 0.0518 0.2840 0.9550 0.080 Uiso d R 1 . . H
  H12B 0.0532 0.3166 1.0211 0.080 Uiso d R 1 . . H
  O13 0.0244(7) 0.4062(3) 0.9613(3) 0.0715(18) Uani d . 1 . . O
  C14 0.1395(10) 0.4386(5) 0.9512(4) 0.065(3) Uani d . 1 . . C
  C15 0.1425(8) 0.5075(5) 0.9120(4) 0.059(2) Uani d . 1 . . C
  C16 0.2549(9) 0.5428(6) 0.8974(5) 0.078(3) Uani d . 1 . . C
  H16A 0.2567 0.5899 0.8709 0.080 Uiso d R 1 . . H
  C17 0.3622(12) 0.5104(9) 0.9229(7) 0.106(4) Uani d . 1 . . C
  H17A 0.4386 0.5336 0.9117 0.080 Uiso d R 1 . . H
  C18 0.3549(14) 0.4435(11) 0.9619(7) 0.121(5) Uani d . 1 . . C
  H18A 0.4286 0.4246 0.9802 0.080 Uiso d R 1 . . H
  C19 0.2492(12) 0.4067(7) 0.9756(6) 0.090(3) Uani d . 1 . . C
  H19A 0.2483 0.3582 1.0008 0.080 Uiso d R 1 . . H
  O21 -0.1088(6) 0.2913(3) 0.6861(3) 0.0633(16) Uani d . 1 . . O
  C22 -0.1033(10) 0.3655(5) 0.6493(4) 0.075(3) Uani d . 1 . . C
  H22A -0.1336 0.4131 0.6703 0.080 Uiso d R 1 . . H
  H22B -0.1509 0.3573 0.6135 0.080 Uiso d R 1 . . H
  C23 0.0262(11) 0.3802(7) 0.6364(5) 0.094(4) Uani d . 1 . . C
  H23A 0.0361 0.4246 0.6080 0.080 Uiso d R 1 . . H
  H23B 0.0599 0.3303 0.6199 0.080 Uiso d R 1 . . H
  O24 0.0894(7) 0.3990(4) 0.6923(4) 0.091(2) Uani d . 1 . . O
  C25 0.2188(11) 0.3921(8) 0.6875(7) 0.104(4) Uani d . 1 . . C
  H25A 0.2489 0.4425 0.6700 0.080 Uiso d R 1 . . H
  H25B 0.2395 0.3466 0.6616 0.080 Uiso d R 1 . . H
  C26 0.2710(12) 0.3806(9) 0.7468(8) 0.124(6) Uani d . 1 . . C
  H26A 0.2419 0.4228 0.7735 0.080 Uiso d R 1 . . H
  H26B 0.3572 0.3857 0.7446 0.080 Uiso d R 1 . . H
  O27 0.2426(7) 0.2983(6) 0.7681(4) 0.097(2) Uani d . 1 . . O
  C28 0.2714(12) 0.2838(10) 0.8294(7) 0.125(5) Uani d . 1 . . C
  H28A 0.2384 0.3287 0.8524 0.080 Uiso d R 1 . . H
  H28B 0.3575 0.2843 0.8347 0.080 Uiso d R 1 . . H
  C29 0.2181(11) 0.2037(8) 0.8509(5) 0.103(4) Uani d . 1 . . C
  H29A 0.2441 0.1942 0.8917 0.080 Uiso d R 1 . . H
  H29B 0.2470 0.1589 0.8265 0.080 Uiso d R 1 . . H
  O30 0.0894(6) 0.2080(4) 0.8497(3) 0.080(2) Uani d . 1 . . O
  C31 0.0343(11) 0.1291(7) 0.8468(5) 0.089(4) Uani d . 1 . . C
  H31A 0.0414 0.1028 0.8855 0.080 Uiso d R 1 . . H
  H31B 0.0699 0.0932 0.8173 0.080 Uiso d R 1 . . H
  C32 -0.1003(10) 0.1400(6) 0.8317(4) 0.076(3) Uani d . 1 . . C
  H32A -0.1379 0.1735 0.8620 0.080 Uiso d R 1 . . H
  H32B -0.1428 0.0882 0.8287 0.080 Uiso d R 1 . . H
  O33 -0.1067(5) 0.1845(3) 0.7747(3) 0.0602(15) Uani d . 1 . . O
  C34 -0.2213(8) 0.2032(5) 0.7515(4) 0.050(2) Uani d . 1 . . C
  C35 -0.2216(8) 0.2627(5) 0.7032(4) 0.056(2) Uani d . 1 . . C
  C36 -0.3334(10) 0.2829(6) 0.6762(5) 0.082(3) Uani d . 1 . . C
  H36A -0.3368 0.3190 0.6418 0.080 Uiso d R 1 . . H
  C37 -0.4397(11) 0.2478(8) 0.6966(7) 0.099(4) Uani d . 1 . . C
  H37A -0.5164 0.2642 0.6800 0.080 Uiso d R 1 . . H
  C38 -0.4406(11) 0.1928(8) 0.7444(6) 0.099(4) Uani d . 1 . . C
  H38A -0.5133 0.1693 0.7604 0.080 Uiso d R 1 . . H
  C39 -0.3304(11) 0.1696(6) 0.7703(5) 0.081(3) Uani d . 1 . . C
  H39A -0.3269 0.1287 0.8017 0.080 Uiso d 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
  Cu1 0.0716(19) 0.0632(15) 0.0637(16) -0.0015(12) -0.0067(13) -0.0077(11)
  Cu2 0.0718(18) 0.0640(15) 0.0565(15) -0.0018(12) -0.0050(12) 0.0023(11)
  Cu3 0.085(2) 0.0573(15) 0.0656(17) 0.0054(12) -0.0014(14) -0.0084(11)
  Cu4 0.0746(19) 0.0580(14) 0.0584(15) 0.0023(11) -0.0099(12) -0.0010(10)
  I1 0.0787(5) 0.0726(4) 0.0520(4) -0.0044(3) -0.0070(3) -0.0102(3)
  I2 0.0981(6) 0.0516(3) 0.0799(5) -0.0100(3) -0.0082(4) -0.0039(3)
  I3 0.0686(5) 0.0840(5) 0.0660(4) 0.0151(4) 0.0017(3) 0.0074(3)
  Li1 0.057(10) 0.092(12) 0.096(13) -0.011(9) -0.001(10) -0.014(10)
  O99 0.088(5) 0.071(4) 0.064(4) 0.000(4) 0.006(4) -0.012(3)
  O1 0.055(4) 0.058(3) 0.064(4) 0.000(3) -0.011(3) 0.013(3)
  C2 0.091(8) 0.073(6) 0.069(7) -0.012(6) 0.001(6) 0.022(5)
  C3 0.088(9) 0.088(7) 0.078(7) 0.027(7) -0.018(6) 0.010(6)
  O4 0.059(5) 0.107(5) 0.085(5) 0.019(4) -0.023(4) -0.001(4)
  C5 0.081(10) 0.176(14) 0.089(9) 0.040(9) -0.023(8) 0.021(9)
  C6 0.051(8) 0.225(18) 0.119(12) 0.008(10) -0.029(8) -0.059(13)
  O7 0.067(5) 0.119(6) 0.100(6) -0.017(5) -0.009(5) -0.038(5)
  C8 0.055(8) 0.132(12) 0.209(19) -0.030(8) -0.005(10) -0.078(13)
  C9 0.094(12) 0.086(9) 0.202(19) -0.029(8) 0.056(12) -0.023(10)
  O10 0.095(6) 0.076(4) 0.084(5) -0.015(4) 0.017(5) -0.012(4)
  C11 0.187(15) 0.065(6) 0.076(8) -0.028(8) 0.032(10) 0.007(6)
  C12 0.148(12) 0.062(6) 0.058(6) 0.011(7) -0.001(7) 0.002(5)
  O13 0.098(6) 0.046(3) 0.070(4) 0.003(3) -0.007(4) 0.011(3)
  C14 0.089(8) 0.051(5) 0.055(5) 0.015(5) -0.005(6) -0.011(4)
  C15 0.056(6) 0.054(5) 0.069(6) 0.005(4) -0.012(5) -0.015(4)
  C16 0.056(7) 0.084(7) 0.093(8) -0.004(6) -0.008(6) -0.025(6)
  C17 0.061(9) 0.137(12) 0.119(11) -0.006(8) 0.009(8) -0.036(9)
  C18 0.078(10) 0.158(14) 0.128(13) 0.034(10) -0.041(9) -0.050(11)
  C19 0.090(9) 0.074(7) 0.106(9) 0.023(7) -0.037(8) -0.002(6)
  O21 0.068(4) 0.059(3) 0.063(4) 0.004(3) -0.010(3) 0.016(3)
  C22 0.102(9) 0.062(5) 0.063(6) -0.006(6) -0.004(6) 0.022(5)
  C23 0.104(10) 0.085(7) 0.091(9) -0.024(7) 0.021(8) 0.029(7)
  O24 0.069(5) 0.098(5) 0.105(6) -0.011(4) 0.013(5) -0.005(5)
  C25 0.074(9) 0.116(10) 0.124(12) -0.026(7) 0.035(9) -0.019(9)
  C26 0.069(9) 0.128(12) 0.176(16) -0.053(8) 0.029(10) -0.057(11)
  O27 0.078(5) 0.134(7) 0.078(5) -0.006(5) -0.004(4) -0.030(5)
  C28 0.067(9) 0.177(15) 0.131(14) -0.011(9) 0.004(9) -0.046(12)
  C29 0.077(9) 0.157(12) 0.072(8) 0.039(9) -0.035(7) -0.014(8)
  O30 0.069(5) 0.092(5) 0.078(5) 0.027(4) -0.020(4) -0.007(4)
  C31 0.132(11) 0.081(7) 0.054(6) 0.043(7) -0.012(7) 0.012(5)
  C32 0.104(9) 0.069(6) 0.054(6) 0.003(6) -0.003(6) 0.017(5)
  O33 0.059(4) 0.067(4) 0.054(3) -0.002(3) -0.001(3) 0.016(3)
  C34 0.048(5) 0.047(4) 0.055(5) 0.000(4) 0.004(4) -0.004(4)
  C35 0.056(6) 0.056(5) 0.057(5) 0.000(4) -0.004(5) -0.007(4)
  C36 0.070(8) 0.081(7) 0.094(8) 0.000(6) -0.031(7) -0.001(6)
  C37 0.061(8) 0.102(9) 0.133(12) 0.009(7) -0.029(8) -0.005(8)
  C38 0.057(8) 0.116(10) 0.123(11) -0.020(7) -0.002(8) -0.011(9)
  C39 0.101(9) 0.074(6) 0.068(7) -0.023(6) 0.013(7) 0.000(5)
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
  Cu1 Cu2 3_666 1.895(4) no
  Cu1 Cu3 . 2.056(4) no
  Cu1 Cu4 . 2.101(3) no
  Cu1 I3 . 2.574(3) yes
  Cu1 I2 . 2.599(3) yes
  Cu1 I1 . 2.628(3) yes
  Cu1 Cu4 3_666 2.773(4) yes
  Cu1 Cu3 3_666 2.818(4) yes
  Cu1 Cu2 . 2.922(4) yes
  Cu2 Cu1 3_666 1.895(4) no
  Cu2 Cu4 . 2.019(4) no
  Cu2 Cu3 . 2.050(3) no
  Cu2 I2 3_666 2.586(3) yes
  Cu2 I1 . 2.596(3) yes
  Cu2 I3 3_666 2.615(3) yes
  Cu2 Cu3 3_666 2.784(4) yes
  Cu2 Cu4 3_666 2.794(3) yes
  Cu3 Cu4 3_666 1.884(4) no
  Cu3 I1 . 2.608(3) yes
  Cu3 I3 3_666 2.645(3) yes
  Cu3 I2 . 2.659(3) yes
  Cu3 Cu2 3_666 2.784(4) yes
  Cu3 Cu1 3_666 2.818(4) yes
  Cu3 Cu4 . 2.894(3) yes
  Cu4 Cu3 3_666 1.884(4) no
  Cu4 I2 3_666 2.598(3) yes
  Cu4 I1 . 2.609(3) yes
  Cu4 I3 . 2.622(3) yes
  Cu4 Cu1 3_666 2.773(4) yes
  Cu4 Cu2 3_666 2.794(3) yes
  Li1 O99 . 1.937(19) yes
  Li1 O7 . 2.251(19) yes
  Li1 O1 . 2.281(18) yes
  Li1 O10 . 2.300(19) yes
  Li1 O4 . 2.30(2) yes
  Li1 O13 . 2.41(2) yes
  O1 C15 . 1.389(10) no
  O1 C2 . 1.461(10) no
  C2 C3 . 1.504(14) no
  C3 O4 . 1.427(12) no
  O4 C5 . 1.451(14) no
  C5 C6 . 1.495(18) no
  C6 O7 . 1.414(16) no
  O7 C8 . 1.454(15) no
  C8 C9 . 1.45(2) no
  C9 O10 . 1.429(15) no
  O10 C11 . 1.437(14) no
  C11 C12 . 1.488(16) no
  C12 O13 . 1.445(11) no
  O13 C14 . 1.397(12) no
  C14 C15 . 1.410(12) no
  C14 C19 . 1.424(14) no
  C15 C16 . 1.409(13) no
  C16 C17 . 1.413(16) no
  C17 C18 . 1.385(19) no
  C18 C19 . 1.350(18) no
  O21 C35 . 1.387(10) no
  O21 C22 . 1.449(9) no
  C22 C23 . 1.485(14) no
  C23 O24 . 1.452(13) no
  O24 C25 . 1.443(13) no
  C25 C26 . 1.447(18) no
  C26 O27 . 1.443(15) no
  O27 C28 . 1.416(16) no
  C28 C29 . 1.499(17) no
  C29 O30 . 1.428(13) no
  O30 C31 . 1.412(12) no
  C31 C32 . 1.537(15) no
  C32 O33 . 1.456(10) no
  O33 C34 . 1.400(10) no
  C34 C39 . 1.392(12) no
  C34 C35 . 1.438(11) no
  C35 C36 . 1.411(13) no
  C36 C37 . 1.385(15) no
  C37 C38 . 1.383(16) no
  C38 C39 . 1.397(16) no