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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005676.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_2005676
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2729
_journal_page_last 	2731
_publ_section_title
;
Caesium Iodide Complex of 1,3-Calix[4]-bis-crown-6
;
_chemical_formula_iupac 	'[Cs2 I2 (C40 H60 O12)] , 2C2 H3 N'
_chemical_formula_moiety 	'C48 H60 Cs2 I2 O12, N2 C4 H6'
_chemical_formula_sum 	'C52 H66 Cs2 I2 N2 O12'
_chemical_formula_weight 	1430.73
_symmetry_cell_setting 	monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 1/2+x,1/2+y,z
 -x,-y,-z
 1/2-x,1/2-y,-z
 -x,y,1/2-z
 1/2-x,1/2+y,1/2-z
 x,-y,1/2+z
 1/2+x,1/2-y,1/2+z
_cell_length_a 	18.150(9)
_cell_length_b 	17.990(9)
_cell_length_c 	17.365(6)
_cell_angle_alpha 	90.
_cell_angle_beta 	97.39(3)
_cell_angle_gamma 	90.
_cell_volume 	5623(7)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.690
_cell_measurement_temperature 	295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Cs .48414(2) .27674(2) .04312(2) 3.769(8)
 I .37970(2) .34614(2) -.14078(2) 4.705(9)
 O1 .5878(2) .3766(1) .1760(2) 2.67(6)
 O2 .6253(2) .3725(2) .0161(2) 4.05(7)
 O3 .6134(3) .2440(2) -.0828(2) 6.6(1)
 O4 .5070(2) .1238(2) -.0770(2) 7.5(1)
 O5 .3865(2) .1298(2) .0105(2) 4.57(8)
 O6 .3975(2) .1853(2) .1685(2) 2.87(6)
 N .6808(3) .0445(4) -.2136(4) 9.2(2)
 C1 .6090(3) .4388(3) .1306(3) 3.9(1)
 C2 .6611(3) .4166(3) .0759(3) 4.2(1)
 C3 .6701(3) .3575(3) -.0422(3) 5.3(1)
 C4 .6275(4) .3152(3) -.1072(3) 5.8(1)
 C5 .5796(5) .1987(4) -.1465(3) 13.0(2)
 C6 .5574(4) .1339(5) -.1298(4) 11.5(2)
 C7 .4360(3) .1081(4) -.1067(3) 6.2(1)
 C8 .3922(3) .0795(3) -.0499(3) 6.0(2)
 C9 .3453(3) .1033(3) .0676(3) 5.8(1)
 C10 .3320(3) .1584(3) .1233(3) 4.3(1)
 C11 .6026(2) .3873(2) .2559(2) 2.52(9)
 C12 .5623(2) .4401(2) .2927(3) 2.8(1)
 C13 .5848(3) .4524(3) .3717(3) 3.4(1)
 C14 .6419(3) .4115(3) .4121(3) 3.8(1)
 C15 .6775(3) .3570(2) .3755(3) 3.4(1)
 C16 .6580(2) .3428(2) .2958(3) 2.8(1)
 C17 .6994(2) .2847(3) .2562(3) 3.3(1)
 C18 .6521(2) .2233(2) .2146(3) 2.8(1)
 C19 .6041(2) .1791(2) .2517(2) 2.45(9)
 C20 .5565(2) .1275(2) .2113(3) 2.9(1)
 C21 .5627(3) .1156(3) .1333(3) 3.6(1)
 C22 .6146(3) .1549(3) .0970(3) 4.1(1)
 C23 .6568(3) .2091(3) .1374(3) 3.6(1)
 C24 .50 .0833(4) .25 3.7(2)
 C25 .50 .4845(3) .25 3.3(1)
 C26 .7118(3) .0093(3) -.2511(3) 4.9(1)
 C27 .7522(3) -.0368(3) -.2978(3) 4.4(1)
 H1 .632 .476 .165 6.0
 H2 .556 .459 .101 6.0
 H3 .681 .459 .054 6.0
 H4 .700 .388 .104 6.0
 H5 .711 .328 -.021 6.0
 H6 .688 .403 -.060 6.0
 H7 .582 .341 -.122 6.0
 H8 .655 .313 -.150 6.0
 H9 .610 .197 -.187 6.0
 H10 .534 .223 -.164 6.0
 H11 .539 .108 -.176 6.0
 H12 .602 .112 -.107 6.0
 H13 .436 .074 -.148 6.0
 H14 .413 .153 -.126 6.0
 H15 .344 .066 -.073 6.0
 H16 .417 .037 -.028 6.0
 H17 .373 .064 .095 6.0
 H18 .299 .084 .043 6.0
 H19 .308 .199 .095 6.0
 H20 .300 .139 .157 6.0
 H21 .560 .490 .398 6.0
 H22 .656 .422 .466 6.0
 H23 .716 .328 .404 6.0
 H24 .734 .262 .295 6.0
 H25 .726 .309 .219 6.0
 H26 .531 .081 .104 6.0
 H27 .621 .145 .044 6.0
 H28 .690 .238 .112 6.0
 H29 .474 .053 .211 6.0
 H30 .520 .515 .213 6.0
 H31 .757 -.086 -.278 6.0
 H32 .727 -.038 0.349 6.0
 H33 .800 -.016 -.298 6.0
_cod_database_code 2005676