#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000675.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_2000675
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1428
_journal_page_last  1430
loop_
_publ_author_name
 'Starynowicz, P.'
_chemical_formula_moiety  'C7 H11 N1 O8,Cl1 Nd1 O4'
_chemical_formula_sum  'C7 H11 Cl1 N1 Nd1 O12'
_chemical_formula_weight  480.9
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_cell_length_a  20.435(11)
_cell_length_b  20.435(11)
_cell_length_c  20.435(11)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  8533(8)
_cell_formula_units_Z  24
_exptl_crystal_density_diffrn  2.246(2)
_exptl_crystal_density_meas  2.24
_exptl_crystal_F_000  5592
_exptl_absorpt_coefficient_mu  3.92
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Nd .25768(2) .35613(2) .01998(2) .01710(10)
 Cl1 .5 .0 .0 .0364(7)
 Cl2 .28440(10)
     .28440(10)
        .28440(10)
           .0529(6)
 Cl3 .12790(10)
     .12790(10)
        .12790(10)
           .0482(5)
 Cl4 .0123(2) .0123(2) .0123(2) .070(3)
 O1 .3555(2) .3028(2) .0646(2) .0280(10)
 O2 .4231(2) .2181(2) .0801(3) .032(2)
 O3 .1233(2) .2114(2) -.0852(2) .028(2)
 O4 .1680(2) .2971(2) -.0338(3) .031(2)
 O11 .4827(19) .0693(8) -.005(2)   .068(6)
 O21 .4901(15) -.0320(14) -.0624(9) .043(9)
 O31 .4609(14) -.0287(14) .0519(12) .052(10)
 O41 .5693(8) -.003(2)   .017(2)   .068(6)
 O12 .3235(4) .2547(4) .2369(4) .098(4)
 O22 .3209(5) .3209(5) .3209(5) .214(8)
 O13 .1087(4) .1648(5) .0737(4) .105(4)
 O23 .1657(5) .1657(5) .1657(5) .171(6)
 O14 .0618(6) .0433(7) -.0281(7) .069(5)
 O24 -.0288(5) -.0288(5) -.0288(5) .141(5)
 N .2694(3) .2308(3) .0045(3) .023(2)
 C1 .3706(3) .2426(3) .0599(3) .026(2)
 C2 .3221(3) .1987(3) .0270(3) .024(2)
 C3 .3288(4) .1323(4) .0228(4) .041(3)
 C4 .2801(4) .0959(4) -.0074(5) .045(3)
 C5 .2256(4) .1287(4) -.0314(4) .033(2)
 C6 .2216(3) .1959(3) -.0253(3) .024(2)
 C7 .1663(3) .2369(3) -.0502(3) .024(2)
 OW1 .3299(3) .3285(3) -.0743(3) .036(2)
 OW2 .3315(3) .4522(3) .0010(3) .055(2)
 OW3 .2049(3) .2993(3) .1146(3) .050(2)
 OW4 .1642(3) .4247(3) .0506(3) .050(2)
 H3 .3692 .1101 .0293 ?
 H4 .2808 .0494 -.0051 ?
 H5 .1924 .1050 -.0539 ?
 H11 .3305 .3573 -.1019 ?
 H12 .3578 .4747 .0201 ?
 H14 .1337 .4424 .0326 ?
 H24 .1697 .4445 .0845 ?
 H21 .3224 .2963 -.0965 ?
 H13 .2125 .3036 .1531 ?