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#$Date: 2017-01-30 15:01:12 +0200 (Mon, 30 Jan 2017) $
#$Revision: 191087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/06/2000675.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_2000675
loop_
_publ_author_name
'Starynowicz, P.'
_publ_section_title
;
 Structure of tetraaqua(2,6-pyridinedicarboxylato)neodymium perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1428
_journal_page_last               1430
_journal_paper_doi               10.1107/S010827019200060X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C7 H11 N1 O8,Cl1 Nd1 O4'
_chemical_formula_sum            'C7 H11 Cl N Nd O12'
_chemical_formula_weight         480.9
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   20.435(11)
_cell_length_b                   20.435(11)
_cell_length_c                   20.435(11)
_cell_volume                     8533(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.92
_exptl_crystal_density_diffrn    2.246(2)
_exptl_crystal_density_meas      2.24
_exptl_crystal_F_000             5592
_cod_data_source_file            mu0259.cif
_cod_data_source_block           mu0259a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_formula_sum        'C7 H11 Cl1 N1 Nd1 O12'
_cod_database_code               2000675
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Nd Nd .25768(2) .35613(2) .01998(2) .01710(10)
Cl1 Cl .5 .0 .0 .0364(7)
Cl2 Cl .28440(10) .28440(10) .28440(10) .0529(6)
Cl3 Cl .12790(10) .12790(10) .12790(10) .0482(5)
Cl4 Cl .0123(2) .0123(2) .0123(2) .070(3)
O1 O .3555(2) .3028(2) .0646(2) .0280(10)
O2 O .4231(2) .2181(2) .0801(3) .032(2)
O3 O .1233(2) .2114(2) -.0852(2) .028(2)
O4 O .1680(2) .2971(2) -.0338(3) .031(2)
O11 O .4827(19) .0693(8) -.005(2) .068(6)
O21 O .4901(15) -.0320(14) -.0624(9) .043(9)
O31 O .4609(14) -.0287(14) .0519(12) .052(10)
O41 O .5693(8) -.003(2) .017(2) .068(6)
O12 O .3235(4) .2547(4) .2369(4) .098(4)
O22 O .3209(5) .3209(5) .3209(5) .214(8)
O13 O .1087(4) .1648(5) .0737(4) .105(4)
O23 O .1657(5) .1657(5) .1657(5) .171(6)
O14 O .0618(6) .0433(7) -.0281(7) .069(5)
O24 O -.0288(5) -.0288(5) -.0288(5) .141(5)
N N .2694(3) .2308(3) .0045(3) .023(2)
C1 C .3706(3) .2426(3) .0599(3) .026(2)
C2 C .3221(3) .1987(3) .0270(3) .024(2)
C3 C .3288(4) .1323(4) .0228(4) .041(3)
C4 C .2801(4) .0959(4) -.0074(5) .045(3)
C5 C .2256(4) .1287(4) -.0314(4) .033(2)
C6 C .2216(3) .1959(3) -.0253(3) .024(2)
C7 C .1663(3) .2369(3) -.0502(3) .024(2)
OW1 O .3299(3) .3285(3) -.0743(3) .036(2)
OW2 O .3315(3) .4522(3) .0010(3) .055(2)
OW3 O .2049(3) .2993(3) .1146(3) .050(2)
OW4 O .1642(3) .4247(3) .0506(3) .050(2)
H3 H .3692 .1101 .0293 ?
H4 H .2808 .0494 -.0051 ?
H5 H .1924 .1050 -.0539 ?
H11 H .3305 .3573 -.1019 ?
H12 H .3578 .4747 .0201 ?
H14 H .1337 .4424 .0326 ?
H24 H .1697 .4445 .0845 ?
H21 H .3224 .2963 -.0965 ?
H13 H .2125 .3036 .1531 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nd O1 2.452(4)
Nd O3 2.509(4)
Nd N 2.591(6)
Nd OW2 2.506(6)
Nd OW4 2.451(6)
Nd O2 2.505(5)
Nd O4 2.454(5)
Nd OW1 2.492(6)
Nd OW3 2.500(6)
