#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008979.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_2008979
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_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
;
loop_
_publ_author_name
  'Aliya Nurtaeva'
  'Elizabeth M. Holt'
_chemical_name_common
;
Sodium(18-crown-6) Dicopper(I) Triiodide 1.5H~2~O
;
_chemical_formula_moiety  'C24 H54 Na2 O15 2+, Cu4 I6 2-'
_chemical_formula_sum  'C24 H54 Cu4 I6 Na2 O15'
_chemical_formula_iupac  '[Na2 (C12 H24 O6)2 (H2 O)3]2 [Cu4 I6]'
_chemical_formula_weight  1644.2
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '  -x,  1/2+y, 1/2-z'
  '-x, -y, -z'
  'x, -1/2-y, -1/2+z'
_cell_length_a  11.303(2)
_cell_length_b  13.926(2)
_cell_length_c  15.268(3)
_cell_angle_alpha  90.0
_cell_angle_beta  96.950(10)
_cell_angle_gamma  90.0
_cell_volume  2385.4(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.289
_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
  I1 0.27539(5) 0.96420(4) 0.01774(4) 0.05967(19) Uani d . 1 . . I
  I2 -0.03246(5) 0.82496(4) 0.12140(4) 0.05853(19) Uani d . 1 . . I
  I3 -0.03403(6) 0.86387(4) -0.16652(4) 0.0635(2) Uani d . 1 . . I
  Cu4 0.06364(18) 0.89299(13) -0.01141(12) 0.0518(5) Uani d P 0.50 . . Cu
  Cu5 0.08618(18) 0.97647(14) 0.09707(12) 0.0549(5) Uani d P 0.50 . . Cu
  Cu6 0.10736(19) 1.08619(15) 0.02017(13) 0.0562(5) Uani d P 0.50 . . Cu
  Cu7 0.08173(19) 0.99875(14) -0.08356(12) 0.0537(5) Uani d P 0.50 . . Cu
  Na1 0.6381(3) 1.0819(3) 0.4323(3) 0.0905(12) Uani d . 1 . . Na
  O1 0.7009(5) 0.9539(4) 0.3264(3) 0.0566(14) Uani d . 1 . . O
  C2 0.8205(8) 0.9232(7) 0.3464(5) 0.069(3) Uani d . 1 . . C
  H2A 0.8735 0.9740 0.3340 0.080 Uiso d R 1 . . H
  H2B 0.8350 0.8685 0.3110 0.080 Uiso d R 1 . . H
  C3 0.8412(8) 0.9003(7) 0.4409(5) 0.071(3) Uani d . 1 . . C
  H3A 0.9190 0.8731 0.4558 0.080 Uiso d R 1 . . H
  H3B 0.7832 0.8536 0.4536 0.080 Uiso d R 1 . . H
  O4 0.8286(5) 0.9817(4) 0.4904(3) 0.0609(15) Uani d . 1 . . O
  C5 0.8567(8) 0.9658(6) 0.5825(5) 0.067(2) Uani d . 1 . . C
  H5A 0.9351 0.9389 0.5950 0.080 Uiso d R 1 . . H
  H5B 0.8006 0.9214 0.6023 0.080 Uiso d R 1 . . H
  C6 0.8487(8) 1.0569(7) 0.6312(6) 0.070(3) Uani d . 1 . . C
  H6A 0.9008 1.1024 0.6084 0.080 Uiso d R 1 . . H
  H6B 0.8737 1.0489 0.6932 0.080 Uiso d R 1 . . H
  O7 0.7324(6) 1.0906(4) 0.6165(4) 0.0681(17) Uani d . 1 . . O
  C8 0.7257(10) 1.1845(8) 0.6515(7) 0.099(4) Uani d . 1 . . C
  H8A 0.7764 1.2282 0.6248 0.080 Uiso d R 1 . . H
  H8B 0.7506 1.1830 0.7138 0.080 Uiso d R 1 . . H
  C9 0.6074(11) 1.2193(8) 0.6356(7) 0.108(4) Uani d . 1 . . C
  H9A 0.5984 1.2800 0.6639 0.080 Uiso d R 1 . . H
  H9B 0.5570 1.1735 0.6600 0.080 Uiso d R 1 . . H
  O10 0.5662(6) 1.2261(4) 0.5462(4) 0.0663(16) Uani d . 1 . . O
  C11 0.4536(9) 1.2649(8) 0.5304(6) 0.087(3) Uani d . 1 . . C
  H11A 0.4517 1.3254 0.5603 0.080 Uiso d R 1 . . H
  H11B 0.3975 1.2225 0.5529 0.080 Uiso d R 1 . . H
  C12 0.4201(8) 1.2772(6) 0.4373(6) 0.072(3) Uani d . 1 . . C
  H12A 0.4786 1.3170 0.4143 0.080 Uiso d R 1 . . H
  H12B 0.3438 1.3078 0.4252 0.080 Uiso d R 1 . . H
  O13 0.4168(5) 1.1872(4) 0.3947(3) 0.0600(15) Uani d . 1 . . O
  C14 0.3750(8) 1.1956(7) 0.3036(6) 0.071(3) Uani d . 1 . . C
  H14A 0.4187 1.2451 0.2778 0.080 Uiso d R 1 . . H
  H14B 0.2920 1.2123 0.2954 0.080 Uiso d R 1 . . H
  C15 0.3963(8) 1.1031(6) 0.2599(5) 0.066(2) Uani d . 1 . . C
  H15A 0.3672 1.1057 0.1983 0.080 Uiso d R 1 . . H
  H15B 0.3546 1.0531 0.2868 0.080 Uiso d R 1 . . H
  O16 0.5188(5) 1.0838(4) 0.2709(3) 0.0628(15) Uani d . 1 . . O
  C17 0.5473(7) 1.0079(6) 0.2183(5) 0.059(2) Uani d . 1 . . C
  H17A 0.5254 1.0226 0.1571 0.080 Uiso d R 1 . . H
  H17B 0.5043 0.9516 0.2323 0.080 Uiso d R 1 . . H
  C18 0.6766(7) 0.9850(6) 0.2366(5) 0.059(2) Uani d . 1 . . C
  H18A 0.6997 0.9368 0.1970 0.080 Uiso d R 1 . . H
  H18B 0.7205 1.0427 0.2287 0.080 Uiso d R 1 . . H
  O21 0.7470(6) 1.2092(5) 0.3980(5) 0.122(3) Uani d . 1 . . O
  H21B 0.7034 1.2514 0.3697 0.080 Uiso d R 1 . . H
  H21A 0.7701 1.2261 0.4566 0.050 Uiso d R 1 . . H
  O22 0.5000 1.0000 0.5000 0.167(6) Uani d S 1 . . O
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
  I1 0.0483(3) 0.0613(4) 0.0683(4) 0.0040(3) 0.0027(3) -0.0005(3)
  I2 0.0689(4) 0.0494(3) 0.0588(3) 0.0011(3) 0.0137(3) 0.0116(3)
  I3 0.0789(4) 0.0580(4) 0.0510(3) 0.0046(3) -0.0029(3) -0.0176(3)
  Cu4 0.0582(13) 0.0458(11) 0.0507(11) 0.0047(10) 0.0032(10) 0.0004(9)
  Cu5 0.0624(14) 0.0519(12) 0.0483(11) 0.0054(11) -0.0015(10) -0.0008(9)
  Cu6 0.0611(14) 0.0522(12) 0.0546(12) -0.0004(11) 0.0042(11) -0.0032(10)
  Cu7 0.0584(13) 0.0547(12) 0.0486(11) 0.0018(11) 0.0087(10) -0.0037(10)
  Na1 0.097(3) 0.073(2) 0.110(3) -0.031(2) 0.049(3) -0.004(2)
  O1 0.055(4) 0.072(4) 0.044(3) 0.008(3) 0.010(3) 0.001(3)
  C2 0.061(6) 0.088(7) 0.061(6) 0.029(6) 0.012(5) -0.008(5)
  C3 0.050(6) 0.090(7) 0.075(6) -0.006(6) 0.012(5) 0.010(6)
  O4 0.067(4) 0.062(4) 0.052(3) 0.015(3) 0.001(3) 0.003(3)
  C5 0.070(6) 0.065(6) 0.062(6) 0.012(5) -0.005(5) 0.008(5)
  C6 0.060(6) 0.074(7) 0.074(6) 0.006(6) -0.003(5) -0.003(5)
  O7 0.078(5) 0.058(4) 0.065(4) 0.000(4) -0.006(3) -0.011(3)
  C8 0.119(10) 0.098(9) 0.076(7) 0.008(8) -0.011(7) -0.038(6)
  C9 0.126(10) 0.101(9) 0.089(8) 0.026(8) -0.013(8) -0.048(7)
  O10 0.074(4) 0.065(4) 0.058(4) 0.003(4) -0.002(3) -0.005(3)
  C11 0.085(8) 0.091(8) 0.082(8) 0.011(7) 0.000(6) -0.017(6)
  C12 0.068(6) 0.067(6) 0.081(7) 0.013(5) 0.008(6) -0.008(6)
  O13 0.068(4) 0.057(4) 0.055(3) -0.001(3) 0.008(3) -0.003(3)
  C14 0.069(6) 0.076(7) 0.070(6) 0.001(6) 0.016(5) 0.006(5)
  C15 0.057(6) 0.077(7) 0.064(6) 0.008(5) 0.012(5) 0.004(5)
  O16 0.063(4) 0.065(4) 0.059(3) 0.004(3) 0.004(3) -0.010(3)
  C17 0.059(6) 0.072(6) 0.045(5) 0.000(5) 0.002(4) 0.009(4)
  C18 0.067(6) 0.063(6) 0.049(5) 0.007(5) 0.014(4) -0.011(4)
  O21 0.139(7) 0.105(6) 0.123(6) -0.039(6) 0.027(5) -0.008(5)
  O22 0.249(16) 0.086(8) 0.201(12) -0.069(9) 0.171(12) -0.037(8)
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
  I1 Cu6 . 2.552(2) yes
  I1 Cu7 . 2.568(2) yes
  I1 Cu4 . 2.579(2) yes
  I1 Cu5 . 2.588(2) yes
  I2 Cu6 3_575 2.545(2) yes
  I2 Cu5 . 2.551(2) yes
  I2 Cu7 3_575 2.568(2) yes
  I2 Cu4 . 2.593(2) yes
  I3 Cu4 . 2.5217(19) yes
  I3 Cu7 . 2.538(2) yes
  I3 Cu5 3_575 2.562(2) yes
  I3 Cu6 3_575 2.571(2) yes
  Cu4 Cu7 . 1.865(3) no
  Cu4 Cu6 3_575 1.943(3) no
  Cu4 Cu5 . 2.014(3) no
  Cu4 Cu5 3_575 2.711(3) no
  Cu4 Cu7 3_575 2.766(3) no
  Cu4 Cu6 . 2.767(3) no
  Cu5 Cu7 3_575 1.915(3) no
  Cu5 Cu6 . 1.959(3) no
  Cu5 Cu4 3_575 2.711(3) no
  Cu5 Cu7 . 2.770(3) no
  Cu5 Cu6 3_575 2.794(3) no
  Cu6 Cu4 3_575 1.943(3) no
  Cu6 Cu7 . 1.991(3) no
  Cu6 Cu7 3_575 2.721(3) no
  Cu6 Cu5 3_575 2.794(3) no
  Cu7 Cu5 3_575 1.915(3) no
  Cu7 Cu6 3_575 2.721(3) no
  Cu7 Cu4 3_575 2.766(3) no
  Na1 O21 . 2.257(7) yes
  Na1 O22 . 2.279(3) yes
  Na1 O1 . 2.564(6) yes
  Na1 O4 . 2.628(7) yes
  Na1 O16 . 2.663(7) yes
  Na1 O10 . 2.839(7) yes
  Na1 O7 . 2.886(7) yes
  Na1 O13 . 2.897(7) yes
  O1 C2 . 1.415(9) no
  O1 C18 . 1.433(8) no
  C2 C3 . 1.470(10) no
  C3 O4 . 1.379(10) no
  O4 C5 . 1.421(9) no
  C5 C6 . 1.479(11) no
  C6 O7 . 1.388(9) no
  O7 C8 . 1.418(11) no
  C8 C9 . 1.415(12) no
  C9 O10 . 1.391(11) no
  O10 C11 . 1.378(10) no
  C11 C12 . 1.437(11) no
  C12 O13 . 1.410(9) no
  O13 C14 . 1.419(9) no
  C14 C15 . 1.483(11) no
  C15 O16 . 1.400(9) no
  O16 C17 . 1.388(9) no
  C17 C18 . 1.489(10) no
  O22 Na1 3_676 2.279(3) no