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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100769.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_8100769
loop_
_publ_author_name
'Fleck, Michel'
_publ_section_title
;
Crystal structure of diaqualutetium(III) succinate dihydrate, Lu(H₂O)
~2~(C~4~H~4~O~4~)~1.5 ~· 2H₂O, the first succinate of a trivalent 
cation
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              569
_journal_page_last               570
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Lu, 1.5 (C4 H4 O4), 4 (H2 O)'
_chemical_formula_structural     'Lu (C4 H4 O4)1.5(H2 O)2 . 2H2 O'
_chemical_formula_sum            'C6 H14 Lu O10'
_chemical_formula_weight         421.14
_chemical_name_common            Lutetiumsuccinate-Hydrate
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2240(10)
_cell_length_b                   26.055(5)
_cell_length_c                   8.800(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1187.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.355
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C6 H14 Lu1 O10'
_cod_database_code               8100769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu Lu 0.40348(2) 0.340833(4) 0.521439(12) 0.02301(18) Uani 1 4 e d . . .
O11A O 0.6000(4) 0.16646(9) 0.8076(2) 0.0346(5) Uani 1 4 e d . . .
O12A O 1.0041(4) 0.16387(10) 0.9103(3) 0.0408(6) Uani 1 4 e d . . .
C1A C 0.8350(5) 0.16850(10) 0.7954(3) 0.0250(5) Uani 1 4 e d . . .
C2A C 0.9236(6) 0.17597(12) 0.6417(3) 0.0303(6) Uani 1 4 e d . . .
H2A1 H 1.005(7) 0.1442(15) 0.620(4) 0.035(9) Uiso 1 4 e d . . .
H2A2 H 1.056(9) 0.2016(19) 0.649(5) 0.058(13) Uiso 1 4 e d . . .
C3A C 0.7100(7) 0.18985(12) 0.5159(3) 0.0328(6) Uani 1 4 e d . . .
H3A1 H 0.586(8) 0.1647(16) 0.513(5) 0.044(11) Uiso 1 4 e d . . .
H3A2 H 0.769(9) 0.1943(18) 0.421(5) 0.057(12) Uiso 1 4 e d . . .
C4A C 0.5868(5) 0.24140(10) 0.5330(3) 0.0259(5) Uani 1 4 e d . . .
O41A O 0.3731(4) 0.25162(8) 0.4539(2) 0.0328(5) Uani 1 4 e d . . .
O42A O 0.6977(4) 0.27586(7) 0.6198(2) 0.0282(4) Uani 1 4 e d . . .
O11B O 0.1887(4) 0.41599(8) 0.6099(3) 0.0348(5) Uani 1 4 e d . . .
O12B O 0.3578(5) 0.42179(9) 0.3963(3) 0.0472(6) Uani 1 4 e d . . .
C1B C 0.2197(6) 0.44039(12) 0.4895(4) 0.0401(7) Uani 1 4 e d . . .
C2B C 0.0903(10) 0.49114(17) 0.4508(6) 0.0681(14) Uani 1 4 e d . . .
H2B1 H 0.2238 0.5170 0.4500 0.050 Uiso 1 4 e calc R . .
H2B2 H 0.0005 0.4889 0.3474 0.050 Uiso 1 4 e calc R . .
O1W O 0.7134(4) 0.38393(9) 0.6794(3) 0.0343(5) Uani 1 4 e d . . .
H1W1 H 0.696(9) 0.4022(18) 0.747(5) 0.052(13) Uiso 1 4 e d . . .
H2W1 H 0.845(10) 0.3877(19) 0.660(5) 0.060(15) Uiso 1 4 e d . . .
O2W O 0.1987(4) 0.30923(8) 0.7173(2) 0.0298(4) Uani 1 4 e d . . .
H1W2 H 0.065(8) 0.2985(15) 0.690(4) 0.037(10) Uiso 1 4 e d . . .
H2W2 H 0.255(8) 0.2896(17) 0.787(5) 0.052(12) Uiso 1 4 e d . . .
O3W O 0.7512(7) 0.44595(12) 0.9379(4) 0.0555(7) Uani 1 4 e d . . .
H1W3 H 0.738(9) 0.477(2) 0.905(5) 0.061(14) Uiso 1 4 e d . . .
H2W3 H 0.914(8) 0.4390(18) 0.993(5) 0.050 Uiso 1 4 e d . . .
O4W O 0.2861(7) 0.44718(13) 0.0903(4) 0.0600(8) Uani 1 4 e d . . .
H1W4 H 0.415(9) 0.4386(19) 0.050(5) 0.050 Uiso 1 4 e d . . .
H2W4 H 0.302(10) 0.440(2) 0.187(6) 0.070(16) Uiso 1 4 e d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu O12A 2.191(2) 4_465 ?
Lu O11A 2.264(2) 4_565 ?
Lu O1W 2.288(2) . ?
Lu O2W 2.295(2) . ?
Lu O42A 2.3739(19) . ?
Lu O12B 2.377(2) . ?
Lu O41A 2.399(2) . ?
Lu O11B 2.434(2) . ?
O11A C1A 1.247(3) . ?
O12A C1A 1.260(3) . ?
C1A C2A 1.497(4) . ?
C2A C3A 1.512(4) . ?
C2A H2A1 0.96(4) . ?
C2A H2A2 0.96(5) . ?
C3A C4A 1.505(4) . ?
C3A H3A1 0.92(4) . ?
C3A H3A2 0.93(5) . ?
C4A O41A 1.265(3) . ?
C4A O42A 1.269(3) . ?
O11B C1B 1.264(4) . ?
O12B C1B 1.257(4) . ?
C1B C2B 1.504(5) . ?
C2B C2B 1.437(8) 3_566 ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
O1W H1W1 0.78(5) . ?
O1W H2W1 0.74(5) . ?
O2W H1W2 0.76(4) . ?
O2W H2W2 0.83(5) . ?
O3W H1W3 0.87(5) . ?
O3W H2W3 0.94(4) . ?
O4W H1W4 0.83(5) . ?
O4W H2W4 0.86(5) . ?
