#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200845.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_2200845
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m33
_journal_page_last  m35
_publ_section_title
;
{\D-1,4,7,10-Tetrakis[(S)-2-hydroxypropyl-\kO]-1,4,7,10-tetraazacyclododecane-
\k^4^N}cadmium(II) salicylate perchlorate hemihydrate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall p_2y1
loop_
_publ_author_name
  'Smith, Christopher. B.'
  'Lincoln, Stephen. F.'
  'Taylor, Max. R.'
  'Wainwright, Kevin. P.'
_chemical_formula_moiety
  'C20 H44 Cd1 N4 O4 2+, C7 H5 O3 1-, Cl O4 1-, 0.5H2 O'
_chemical_formula_sum            'C27 H50 Cd Cl N4 O11.5'
_[local]_cod_chemical_formula_sum_orig 'C27 H50 Cd1 Cl1 N4 O11.5'
_chemical_formula_iupac  '[Cd (C20 H44 N4 O4) (C7 H5 O3)] Cl O4, 0.5H2 O'
_chemical_formula_weight  762.57
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,1/2+y,-z
_cell_length_a  9.608(2)
_cell_length_b  12.423(3)
_cell_length_c  14.549(4)
_cell_angle_alpha  90.00000
_cell_angle_beta  107.470(10)
_cell_angle_gamma  90.00000
_cell_volume  1656.5(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  168(2)
_exptl_crystal_density_diffrn  1.531
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  Cd .31271(3) .17934 .75191(2) .02168(18) Uani ? ? 1.00000 ? ?
  O1 .3844(4) .3023(4) .8905(3) .033(3) Uani ? ? 1.00000 ? ?
  O2 .5567(4) .2704(4) .7581(3) .033(3) Uani ? ? 1.00000 ? ?
  O3 .5098(4) .0488(4) .7903(3) .030(2) Uani ? ? 1.00000 ? ?
  O4 .3302(5) .0894(4) .9086(3) .031(3) Uani ? ? 1.00000 ? ?
  N1 .1041(8) .2955(7) .7510(6) .025(4) Uani ? ? 1.00000 ? ?
  N2 .2853(7) .3092(7) .6188(5) .024(4) Uani ? ? 1.00000 ? ?
  N3 .2957(8) .0693(7) .6101(6) .031(4) Uani ? ? 1.00000 ? ?
  N4 .1078(8) .0523(7) .7406(5) .027(4) Uani ? ? 1.00000 ? ?
  C1 .0563(7) .3525(7) .6581(5) .030(4) Uani ? ? 1.00000 ? ?
  C11 .1483(9) .3726(8) .8334(7) .032(5) Uani ? ? 1.00000 ? ?
  C21 .4251(10) .3624(9) .6209(8) .031(5) Uani ? ? 1.00000 ? ?
  C31 .4127(11) -.0148(10) .6300(8) .037(5) Uani ? ? 1.00000 ? ?
  C41 .1112(9) -.0010(9) .8332(7) .031(5) Uani ? ? 1.00000 ? ?
  C2 .1810(7) .3971(7) .6261(5) .033(4) Uani ? ? 1.00000 ? ?
  C12 .2565(8) .3241(8) .9217(6) .036(5) Uani ? ? 1.00000 ? ?
  C22 .5265(8) .3773(7) .7215(6) .031(4) Uani ? ? 1.00000 ? ?
  C32 .5505(8) .0233(7) .7038(6) .030(4) Uani ? ? 1.00000 ? ?
  C42 .2650(8) -.0135(7) .9014(5) .026(4) Uani ? ? 1.00000 ? ?
  C3 .2266(6) .2484(6) .5293(4) .033(4) Uani ? ? 1.00000 ? ?
  C13 .2952(11) .4016(11) 1.0038(8) .056(6) Uani ? ? 1.00000 ? ?
  C23 .6604(11) .4408(10) .7189(9) .044(6) Uani ? ? 1.00000 ? ?
  C33 .6645(10) -.0645(10) .7266(9) .039(6) Uani ? ? 1.00000 ? ?
  C43 .2600(10) -.0509(9) 1.0019(7) .038(5) Uani ? ? 1.00000 ? ?
  C4 .3060(6) .1413(5) .5313(4) .032(4) Uani ? ? 1.00000 ? ?
  C5 .1522(7) .0143(7) .5818(5) .034(4) Uani ? ? 1.00000 ? ?
  C6 .1141(8) -.0324(7) .6681(5) .031(4) Uani ? ? 1.00000 ? ?
  C7 -.0239(6) .1193(6) .7064(5) .029(3) Uani ? ? 1.00000 ? ?
  C8 -.0134(6) .2223(6) .7628(4) .032(4) Uani ? ? 1.00000 ? ?
  O1g .9831(3) .1797(10) .9882(2) .052(2) Uani ? ? 1.00000 ? ?
  O2g .7098(3) .1742(9) .9302(2) .036(2) Uani ? ? 1.00000 ? ?
  O3g .5798(3) .1831(9) 1.0336(2) .043(2) Uani ? ? 1.00000 ? ?
  C1g .8397(4) .1780(11) 1.0977(3) .027(2) Uani ? ? 1.00000 ? ?
  C2g .9752(5) .1766(13) 1.0799(3) .031(3) Uani ? ? 1.00000 ? ?
  C3g 1.1035(5) .1814(13) 1.1553(4) .040(3) Uani ? ? 1.00000 ? ?
  C4g 1.0986(5) .1825(13) 1.2485(3) .041(3) Uani ? ? 1.00000 ? ?
  C5g .9657(5) .1811(12) 1.2678(3) .041(3) Uani ? ? 1.00000 ? ?
  C6g .8379(5) .1789(13) 1.1937(3) .035(3) Uani ? ? 1.00000 ? ?
  C7g .6999(5) .1767(13) 1.0156(3) .031(3) Uani ? ? 1.00000 ? ?
  Cl .69442(13) .1843(4) .46382(10) .0416(8) Uani ? ? 1.00000 ? ?
  O5 .6783(11) .2703(8) .5190(8) .132(8) Uani ? ? 1.00000 ? ?
  O6 .8326(5) .1930(13) .4543(4) .124(5) Uani ? ? 1.00000 ? ?
  O7 .6912(8) .0872(7) .5192(5) .070(4) Uani ? ? 1.00000 ? ?
  O8 .5926(8) .1802(14) .3788(5) .206(7) Uani ? ? 1.00000 ? ?
  O9 .4565(10) .154(2) 1.1829(7) .104(12) Uani ? ? .50000 ? ?
  H1a -.00436 .41234 .66403 .03900 Uiso ? ? 1.00000 ? ?
  H1b .00161 .30539 .61031 .03900 Uiso ? ? 1.00000 ? ?
  H11a .06369 .39431 .84957 .04300 Uiso ? ? 1.00000 ? ?
  H11b .19104 .43496 .81374 .04300 Uiso ? ? 1.00000 ? ?
  H21a .40462 .43226 .59123 .03700 Uiso ? ? 1.00000 ? ?
  H21b .47386 .32049 .58601 .03700 Uiso ? ? 1.00000 ? ?
  H31a .43280 -.02938 .57172 .04600 Uiso ? ? 1.00000 ? ?
  H31b .37782 -.07629 .65338 .04600 Uiso ? ? 1.00000 ? ?
  H41a .06850 -.06929 .81910 .03700 Uiso ? ? 1.00000 ? ?
  H41b .05670 .04197 .86461 .03700 Uiso ? ? 1.00000 ? ?
  H2a .14266 .43075 .56522 .04100 Uiso ? ? 1.00000 ? ?
  H2b .23225 .44932 .67204 .04100 Uiso ? ? 1.00000 ? ?
  H12 .21937 .26320 .94345 .04100 Uiso ? ? 1.00000 ? ?
  H22 .48660 .42045 .76229 .03800 Uiso ? ? 1.00000 ? ?
  H32 .59158 .08471 .68122 .03600 Uiso ? ? 1.00000 ? ?
  H42 .31883 -.06633 .87916 .03600 Uiso ? ? 1.00000 ? ?
  H3a .23651 .29113 .47685 .04100 Uiso ? ? 1.00000 ? ?
  H3b .12637 .23502 .52030 .04100 Uiso ? ? 1.00000 ? ?
  H13a .36335 .37095 1.05870 .08600 Uiso ? ? 1.00000 ? ?
  H13b .20929 .42193 1.02067 .08600 Uiso ? ? 1.00000 ? ?
  H13c .33665 .46660 .98694 .08600 Uiso ? ? 1.00000 ? ?
  H23a .72298 .44973 .78147 .06100 Uiso ? ? 1.00000 ? ?
  H23b .63101 .50857 .68914 .06100 Uiso ? ? 1.00000 ? ?
  H23c .70859 .40110 .68082 .06100 Uiso ? ? 1.00000 ? ?
  H33a .75170 -.03965 .77401 .05900 Uiso ? ? 1.00000 ? ?
  H33b .68789 -.08482 .67044 .05900 Uiso ? ? 1.00000 ? ?
  H33c .62883 -.12550 .75243 .05900 Uiso ? ? 1.00000 ? ?
  H43a .35569 -.05772 1.04331 .05900 Uiso ? ? 1.00000 ? ?
  H43b .20924 -.11636 .99552 .05900 Uiso ? ? 1.00000 ? ?
  H43c .20915 .00309 1.02661 .05900 Uiso ? ? 1.00000 ? ?
  H4a .26458 .10670 .47129 .04200 Uiso ? ? 1.00000 ? ?
  H4b .40613 .15677 .53925 .04200 Uiso ? ? 1.00000 ? ?
  H5a .15428 -.04153 .53833 .04300 Uiso ? ? 1.00000 ? ?
  H5b .07884 .06580 .55006 .04300 Uiso ? ? 1.00000 ? ?
  H6a .02216 -.06564 .64629 .04100 Uiso ? ? 1.00000 ? ?
  H6b .18687 -.08245 .69888 .04100 Uiso ? ? 1.00000 ? ?
  H7a -.10532 .07996 .71128 .03800 Uiso ? ? 1.00000 ? ?
  H7b -.03756 .13756 .64028 .03800 Uiso ? ? 1.00000 ? ?
  H8a -.10430 .25990 .74140 .03800 Uiso ? ? 1.00000 ? ?
  H8b .00737 .20602 .82915 .03800 Uiso ? ? 1.00000 ? ?
  H3g 1.19482 .18538 1.14259 .05200 Uiso ? ? 1.00000 ? ?
  H4g 1.18674 .18533 1.30013 .05000 Uiso ? ? 1.00000 ? ?
  H5g .96322 .18329 1.33284 .05000 Uiso ? ? 1.00000 ? ?
  H6g .74704 .17672 1.20740 .04300 Uiso ? ? 1.00000 ? ?
  H1o .45536 .26991 .93948 .04900 Uiso ? ? 1.00000 ? ?
  H2o .59870 .27299 .82436 .05100 Uiso ? ? 1.00000 ? ?
  H4o .43370 .09755 .95140 .04500 Uiso ? ? 1.00000 ? ?
  H3o .60054 .07419 .83749 .04400 Uiso ? ? 1.00000 ? ?
  H1g .88475 .18100 .95453 .07600 Uiso ? ? 1.00000 ? ?
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
  Cd .02139(14) .0245(3) .01937(17) -.0002(5) .00642(11) .0006(5)
  O1 .026(2) .038(4) .033(3) .001(2) .006(2) .003(2)
  O2 .040(3) .027(4) .026(3) .002(2) .000(2) .001(3)
  O3 .030(2) .037(4) .022(2) .005(2) .0057(18) .004(3)
  O4 .028(2) .034(4) .029(3) -.008(2) .006(2) -.001(3)
  N1 .030(4) .022(5) .026(4) .004(3) .012(3) .004(4)
  N2 .022(3) .028(5) .020(4) -.001(3) .003(3) .003(4)
  N3 .033(4) .036(6) .026(4) -.004(3) .012(3) -.004(4)
  N4 .025(4) .032(6) .021(4) -.003(3) .002(3) .001(4)
  C1 .029(3) .030(6) .033(4) .005(3) .011(3) .005(4)
  C11 .037(5) .021(6) .039(5) .007(4) .015(4) .000(4)
  C21 .028(4) .027(7) .040(6) -.004(4) .015(4) .004(5)
  C31 .035(5) .043(8) .031(6) -.006(5) .005(4) -.016(5)
  C41 .028(4) .033(6) .032(5)  .000(4) .010(3) .003(4)
  C2 .029(3) .033(6) .038(5) .010(3) .013(3) .015(4)
  C12 .034(4) .044(7) .031(5) .005(4) .012(3) .003(5)
  C22 .029(3) .025(6) .039(5) -.002(3) .011(3) .000(4)
  C32 .036(4) .028(6) .032(4) .004(4) .018(3) .000(5)
  C42 .036(4) .018(6) .022(4) .000(3) .006(3) .000(4)
  C3 .030(3) .042(5) .028(4) .002(3) .012(3) .004(4)
  C13 .073(6) .043(8) .053(7) .004(5) .020(5) -.025(6)
  C23 .039(5) .051(9) .036(6) -.008(5) .005(4) .003(6)
  C33 .032(5) .034(7) .057(7) .002(4) .021(5) .001(6)
  C43 .049(5) .033(7) .030(5) .001(4) .006(4) .010(4)
  C4 .038(3) .038(7) .020(3) .000(3) .010(3) .003(3)
  C5 .038(4) .032(6) .034(4) -.009(3) .013(3) -.010(4)
  C6 .037(4) .025(6) .030(4) -.004(3) .006(3) -.008(4)
  C7 .022(3) .036(5) .030(4) -.008(3) .007(3) .002(4)
  C8 .022(3) .046(6) .029(4) .002(3) .010(3) .006(4)
  O1g .0411(18) .092(4) .0268(19) .015(6) .0150(15) .013(6)
  O2g .0419(17) .040(3) .0211(18) .013(4) .0018(14) -.006(5)
  O3g .0319(16) .057(3) .040(2) .008(5) .0088(15) .003(6)
  C1g .035(2) .022(4) .022(3) -.005(6) .0050(19) -.020(7)
  C2g .036(2) .037(4) .019(2) .008(7) .007(2) -.006(8)
  C3g .034(2) .043(4) .042(3) .003(8) .010(2) .006(10)
  C4g .043(3) .046(4) .026(3) .000(8) -.002(2) -.018(8)
  C5g .061(3) .040(4) .019(3) -.010(8) .008(2) -.018(8)
  C6g .046(3) .035(4) .028(3) .004(8) .019(2) .012(9)
  C7g .038(2) .025(4) .028(3) .002(7) .006(2) -.005(8)
  Cl .0404(6) .0455(12) .0421(8) .002(2) .0171(6) .002(2)
  O5 .195(9) .064(8) .203(10) .046(7) .158(8) .003(7)
  O6 .083(3) .218(10) .090(4) -.071(7) .055(3) -.003(8)
  O7 .085(4) .041(6) .054(4) -.009(4) -.023(3) .019(4)
  O8 .167(6) .254(11) .105(5) -.139(10) -.098(5) .112(9)
  O9 .055(5) .20(3) .063(6) -.044(11) .024(5) -.029(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cd O1 . . 2.457(5) y
  Cd O2 . . 2.580(5) y
  Cd O3 . . 2.428(4) y
  Cd O4 . . 2.499(5) y
  Cd N1 . . 2.467(8) y
  Cd N2 . . 2.473(8) y
  Cd N3 . . 2.440(9) y
  Cd N4 . . 2.490(8) y
  O1 C12 . . 1.458(10) ?
  O1 H1o . . .918 ?
  O2 C22 . . 1.428(10) ?
  O2 H2o . . .927 ?
  O3 C32 . . 1.459(10) ?
  O3 H3o . . .986 ?
  O4 C42 . . 1.413(10) ?
  O4 H4o . . 1.007 ?
  N1 C1 . . 1.472(11) ?
  N1 C11 . . 1.492(13) ?
  N1 C8 . . 1.499(11) ?
  N2 C21 . . 1.489(13) ?
  N2 C2 . . 1.508(11) ?
  N2 C3 . . 1.463(10) ?
  N3 C31 . . 1.498(14) ?
  N3 C4 . . 1.481(11) ?
  N3 C5 . . 1.482(10) ?
  N4 C41 . . 1.493(13) ?
  N4 C6 . . 1.503(12) ?
  N4 C7 . . 1.471(10) ?
  C1 C2 . . 1.514(11) ?
  C1 H1a . . .965 ?
  C1 H1b . . .940 ?
  C11 C12 . . 1.514(12) ?
  C11 H11a . . .951 ?
  C11 H11b . . .959 ?
  C21 C22 . . 1.507(12) ?
  C21 H21a . . .962 ?
  C21 H21b . . .944 ?
  C31 C32 . . 1.509(12) ?
  C31 H31a . . .941 ?
  C31 H31b . . .938 ?
  C41 C42 . . 1.521(10) ?
  C41 H41a . . .938 ?
  C41 H41b . . .955 ?
  C2 H2a . . .948 ?
  C2 H2b . . .955 ?
  C12 C13 . . 1.493(15) ?
  C12 H12 . . .931 ?
  C22 C23 . . 1.519(14) ?
  C22 H22 . . .960 ?
  C32 C33 . . 1.511(14) ?
  C32 H32 . . .961 ?
  C42 C43 . . 1.548(14) ?
  C42 H42 . . .951 ?
  C3 C4 . . 1.530(10) ?
  C3 H3a . . .958 ?
  C3 H3b . . .947 ?
  C13 H13a . . .947 ?
  C13 H13b . . .963 ?
  C13 H13c . . .965 ?
  C23 H23a . . .935 ?
  C23 H23b . . .950 ?
  C23 H23c . . .958 ?
  C33 H33a . . .962 ?
  C33 H33b . . .945 ?
  C33 H33c . . .954 ?
  C43 H43a . . .940 ?
  C43 H43b . . .939 ?
  C43 H43c . . .961 ?
  C4 H4a . . .946 ?
  C4 H4b . . .954 ?
  C5 C6 . . 1.525(12) ?
  C5 H5a . . .942 ?
  C5 H5b . . .961 ?
  C6 H6a . . .940 ?
  C6 H6b . . .942 ?
  C7 C8 . . 1.507(10) ?
  C7 H7a . . .943 ?
  C7 H7b . . .958 ?
  C8 H8a . . .956 ?
  C8 H8b . . .948 ?
  O1g C2g . . 1.359(6) ?
  O1g H1g . . .925 ?
  O2g C7g . . 1.274(6) ?
  O3g C7g . . 1.260(6) ?
  C1g C2g . . 1.402(7) ?
  C1g C6g . . 1.402(7) ?
  C1g C7g . . 1.506(5) ?
  C2g C3g . . 1.384(5) ?
  C3g C4g . . 1.371(7) ?
  C3g H3g . . .951 ?
  C4g C5g . . 1.387(8) ?
  C4g H4g . . .949 ?
  C5g C6g . . 1.370(6) ?
  C5g H5g . . .953 ?
  C6g H6g . . .953 ?
  Cl O5 . . 1.373(12) ?
  Cl O6 . . 1.380(6) ?
  Cl O7 . . 1.456(9) ?
  Cl O8 . . 1.328(6) ?
_cod_database_code 2200845