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#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000208
loop_
_publ_author_name
'Starynowicz, P.'
_publ_section_title
;
 Structure of octaaquasaccharinatoneodymium disaccharinate hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2063
_journal_page_last               2065
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C21 H30 N3 Nd O18 S3'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.90(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.730(4)
_cell_length_b                   13.408(9)
_cell_length_c                   30.59(3)
_cell_volume                     3159(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.93
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      1.79
_exptl_crystal_F_000             1716
_[local]_cod_data_source_file    mu0227.cif
_[local]_cod_data_source_block   mu0227a
_[local]_cod_chemical_formula_sum_orig 'C21 H30 N3 O18 S3 Nd1'
_cod_database_code               2000208
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nd .20291(4) .10612(2) .198080(10) .03020(10)
S1 -.2946(2) .31190(10) .08220(5) .0378(5)
S2 -.3591(2) -.05000(10) .08921(5) .0398(5)
S3 .2549(2) .69330(10) .16527(6) .0412(5)
O11 -.4291(6) .4075(3) .1857(2) .053(2)
O21 -.1352(6) .2538(3) .0840(2) .052(2)
O31 -.4197(6) .2989(3) .0457(2) .054(2)
O12 .0766(5) .0291(3) .1312(2) .047(2)
O22 -.4331(6) -.1354(4) .1097(2) .065(2)
O32 -.4848(5) .0211(4) .0705(2) .058(2)
O13 .0963(6) .4439(3) .1873(2) .047(2)
O23 .4226(5) .7211(3) .1861(2) .051(2)
O33 .1381(6) .7750(3) .1559(2) .059(2)
OW1 .3522(6) -.0537(3) .1824(2) .057(2)
OW2 .0753(7) .2501(3) .1611(2) .062(2)
OW3 .4086(6) .1404(3) .1434(2) .057(2)
OW4 .3852(7) .2585(4) .2200(2) .066(2)
OW5 .1101(7) .1867(4) .2638(2) .065(2)
OW6 .1073(9) -.0386(4) .2437(2) .091(3)
OW7 .4500(8) .0652(4) .2531(2) .082(2)
OW8 -.1307(8) .0967(6) .2009(2) .113(3)
OW9 .7318(7) .8566(4) .2019(2) .071(2)
N1 -.3800(6) .3062(4) .1283(2) .040(2)
N2 -.2170(6) .0024(4) .1233(2) .045(2)
N3 .1658(6) .6080(4) .1933(2) .042(2)
C11 -.3734(7) .3925(5) .1489(2) .038(2)
C21 -.2944(7) .4752(4) .1242(2) .034(2)
C31 -.2720(8) .5738(5) .1346(2) .046(2)
C41 -.1955(9) .6367(5) .1058(3) .053(2)
C51 -.1462(9) .6009(6) .0661(3) .056(3)
C61 -.1666(8) .4996(5) .0551(2) .044(2)
C71 -.2423(7) .4402(4) .0850(2) .035(2)
C12 -.0568(7) -.0049(4) .1099(2) .037(2)
C22 -.0514(7) -.0607(4) .0678(2) .033(2)
C32 .0924(8) -.0860(5) .0457(2) .045(2)
C42 .0647(9) -.1372(6) .0073(2) .052(2)
C52 -.0990(10) -.1644(5) -.0091(2) .052(2)
C62 -.2443(9) -.1403(5) .0125(2) .046(2)
C72 -.2124(7) -.0896(4) .0510(2) .036(2)
C13 .1602(7) .5207(4) .1718(2) .034(2)
C23 .2305(7) .5246(4) .1285(2) .036(2)
C33 .2415(8) .4506(5) .0972(2) .041(2)
C43 .3067(8) .4744(6) .0580(2) .049(2)
C53 .3606(9) .5710(6) .0491(2) .053(3)
C63 .3454(8) .6447(6) .0792(2) .052(2)
C73 .2815(7) .6203(5) .1191(2) .039(2)
H31 -.2857 .6042 .1621 .0677
H41 -.1860 .7019 .1177 .0677
H51 -.0838 .6391 .0465 .0677
H61 -.1407 .4773 .0268 .0677
H32 .2060 -.0703 .0582 .0677
H42 .1671 -.1590 -.0050 .0677
H52 -.0896 -.2212 -.0273 .0677
H62 -.3578 -.1571 -.0002 .0677
H33 .2124 .3855 .1062 .0677
H43 .3090 .4212 .0376 .0677
H53 .4084 .5848 .0220 .0677
H63 .3916 .7099 .0765 .0677
HW21 .1208 .3187 .1625 .1394
HW11 .2612 -.1004 .1739 .1394
HW31 .4829 .1896 .1356 .1394
HW51 .0254 .1626 .2770 .1394
HW41 .4495 .2825 .1979 .1394
HW22 -.0261 .2531 .1430 .1394
HW32 .4036 .0953 .1207 .1394
HW42 .3743 .3133 .2382 .1394
HW52 .1391 .2482 .2759 .1394
HW71 .4420 .0185 .2717 .1394
HW72 .4857 .1300 .2651 .1394
HW61 .0170 -.0397 .2620 .1394
HW81 -.1806 .0532 .1800 .1394
_journal_paper_doi 10.1107/S0108270191003967