#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/37/2013751.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_2013751
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m119
_journal_page_last  m122
_publ_section_title
;
A polynuclear coordination glutarate of lanthanum(III) with an uncommon
cage feature
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_cif_authors_sg_Hall -P2yn
loop_
_publ_author_name
  'Belkacem Benmerad'
  'Acoura Guehria-La\"idoudi'
  'Slimane Dahaoui'
  'Claude Lecomte'
_chemical_formula_moiety  'C15 H24 La2 O15 , H2 O, O'
_chemical_formula_sum  'C15 H26 La2 O17'
_chemical_formula_iupac  '[La2 (C5 H6 O4)3 (H2 O)3], 2H2 O'
_chemical_formula_weight  756.18
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.438(2)
_cell_length_b  13.869(2)
_cell_length_c  15.635(5)
_cell_angle_alpha  90.00
_cell_angle_beta  109.75(5)
_cell_angle_gamma  90.00
_cell_volume  2334.3(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.152
_diffrn_ambient_temperature  293(2)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  La1 0.502367(19) 0.096640(14) 0.376054(13) 0.02366(6) Uani d . 1 . . La
  La2 0.414130(18) 0.073356(14) 0.093689(13) 0.02253(6) Uani d . 1 . . La
  O1 0.3336(2) 0.14670(17) 0.22744(16) 0.0289(5) Uani d . 1 . . O
  O2 0.1954(3) 0.0847(2) 0.10603(18) 0.0409(7) Uani d . 1 . . O
  O3 0.0475(2) 0.46346(18) 0.25785(16) 0.0337(6) Uani d . 1 . . O
  O4 0.1671(2) 0.46164(19) 0.17371(16) 0.0349(6) Uani d . 1 . . O
  O5 0.5801(2) 0.13429(19) 0.23289(16) 0.0328(6) Uani d . 1 . . O
  O6 0.7200(3) 0.0927(2) 0.36284(17) 0.0446(8) Uani d . 1 . . O
  O7 0.5877(2) -0.03185(18) 0.08395(15) 0.0318(6) Uani d . 1 . . O
  O8 0.7371(2) -0.1204(2) 0.06663(16) 0.0366(6) Uani d . 1 . . O
  O9 0.5435(2) 0.19282(18) 0.03397(17) 0.0337(6) Uani d . 1 . . O
  O10 0.3973(2) 0.25917(18) 0.07586(17) 0.0315(6) Uani d . 1 . . O
  O11 0.9207(3) 0.44409(19) 0.03271(19) 0.0397(7) Uani d . 1 . . O
  O12 0.8436(3) 0.3286(2) -0.06491(18) 0.0424(7) Uani d . 1 . . O
  OW1 0.5378(3) 0.27863(19) 0.37020(18) 0.0420(7) Uani d . 1 . . O
  H11 0.6100 0.3010 0.3860 0.051 Uiso d . 1 . . H
  H12 0.4960 0.3080 0.3950 0.051 Uiso d . 1 . . H
  OW2 0.6629(3) 0.1498(2) 0.52531(17) 0.0434(7) Uani d . 1 . . O
  H21 0.7350 0.1730 0.5330 0.052 Uiso d . 1 . . H
  H22 0.6660 0.1180 0.5710 0.052 Uiso d . 1 . . H
  OW3 0.3045(3) -0.08366(19) 0.0332(2) 0.0403(7) Uani d . 1 . . O
  H31 0.3450 -0.1220 0.0160 0.048 Uiso d . 1 . . H
  H32 0.2330 -0.0970 0.0270 0.048 Uiso d . 1 . . H
  OW4 0.4171(4) 0.3866(3) 0.2172(3) 0.0978(14) Uani d . 1 . . O
  OW5 0.0603(4) -0.1144(4) 0.0060(3) 0.1116(18) Uani d . 1 . . O
  H51 -0.0130 -0.1130 -0.0370 0.134 Uiso d . 1 . . H
  H52 0.0590 -0.0720 0.0440 0.134 Uiso d . 1 . . H
  C1 0.2219(3) 0.1236(2) 0.1831(2) 0.0266(7) Uani d . 1 . . C
  C2 0.1200(3) 0.1435(3) 0.2214(3) 0.0321(8) Uani d . 1 . . C
  H2A 0.1507 0.1316 0.2863 0.039 Uiso calc R 1 . . H
  H2B 0.0513 0.0998 0.1940 0.039 Uiso calc R 1 . . H
  C3 0.0737(4) 0.2476(3) 0.2036(3) 0.0359(9) Uani d . 1 . . C
  H3A 0.0557 0.2625 0.1399 0.043 Uiso calc R 1 . . H
  H3B -0.0031 0.2537 0.2167 0.043 Uiso calc R 1 . . H
  C4 0.1675(5) 0.3205(3) 0.2610(3) 0.0485(12) Uani d . 1 . . C
  H4A 0.1751 0.3135 0.3244 0.058 Uiso calc R 1 . . H
  H4B 0.2482 0.3084 0.2556 0.058 Uiso calc R 1 . . H
  C5 0.1268(4) 0.4205(3) 0.2301(2) 0.0313(8) Uani d . 1 . . C
  C6 0.6912(4) 0.1111(3) 0.2795(2) 0.0317(8) Uani d . 1 . . C
  C7 0.7881(4) 0.1018(3) 0.2349(3) 0.0399(10) Uani d . 1 . . C
  H7A 0.8523 0.1497 0.2599 0.048 Uiso calc R 1 . . H
  H7B 0.7504 0.1142 0.1703 0.048 Uiso calc R 1 . . H
  C8 0.8458(4) 0.0027(3) 0.2488(3) 0.0443(11) Uani d . 1 . . C
  H8A 0.8933 -0.0053 0.3128 0.053 Uiso calc R 1 . . H
  H8B 0.9036 -0.0012 0.2155 0.053 Uiso calc R 1 . . H
  C9 0.7531(4) -0.0806(3) 0.2186(2) 0.0385(10) Uani d . 1 . . C
  H9A 0.7966 -0.1414 0.2359 0.046 Uiso calc R 1 . . H
  H9B 0.6922 -0.0757 0.2490 0.046 Uiso calc R 1 . . H
  C10 0.6881(3) -0.0787(2) 0.1174(2) 0.0273(8) Uani d . 1 . . C
  C11 0.4820(3) 0.2658(2) 0.0412(2) 0.0251(7) Uani d . 1 . . C
  C12 0.5044(3) 0.3618(3) 0.0060(3) 0.0315(8) Uani d . 1 . . C
  H12A 0.5206 0.4082 0.0550 0.038 Uiso calc R 1 . . H
  H12B 0.4285 0.3815 -0.0413 0.038 Uiso calc R 1 . . H
  C13 0.6098(3) 0.3673(3) -0.0322(2) 0.0322(8) Uani d . 1 . . C
  H13A 0.6019 0.4268 -0.0663 0.039 Uiso calc R 1 . . H
  H13B 0.6018 0.3142 -0.0741 0.039 Uiso calc R 1 . . H
  C14 0.7390(3) 0.3637(3) 0.0400(2) 0.0341(9) Uani d . 1 . . C
  H14A 0.7446 0.4125 0.0856 0.041 Uiso calc R 1 . . H
  H14B 0.7508 0.3013 0.0697 0.041 Uiso calc R 1 . . H
  C15 0.8403(3) 0.3799(3) 0.0011(2) 0.0284(8) Uani d . 1 . . C
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
  La1 0.02261(11) 0.02568(11) 0.02352(11) -0.00270(8) 0.00888(8) -0.00231(8)
  La2 0.02139(11) 0.02597(11) 0.02138(10) 0.00267(8) 0.00873(8) 0.00075(7)
  O1 0.0267(14) 0.0291(14) 0.0332(13) -0.0009(10) 0.0133(11) -0.0012(10)
  O2 0.0294(15) 0.0602(19) 0.0340(15) -0.0027(13) 0.0121(12) -0.0155(13)
  O3 0.0443(17) 0.0253(14) 0.0361(14) 0.0042(11) 0.0196(13) 0.0009(11)
  O4 0.0326(15) 0.0429(16) 0.0291(13) 0.0085(12) 0.0104(11) -0.0042(12)
  O5 0.0278(15) 0.0375(15) 0.0321(13) -0.0033(11) 0.0090(11) -0.0025(11)
  O6 0.0311(16) 0.077(2) 0.0244(14) -0.0010(14) 0.0083(12) -0.0008(13)
  O7 0.0276(14) 0.0377(15) 0.0297(13) 0.0076(11) 0.0090(11) 0.0007(11)
  O8 0.0358(16) 0.0468(16) 0.0281(13) 0.0169(13) 0.0119(12) 0.0021(12)
  O9 0.0331(15) 0.0278(13) 0.0490(16) 0.0045(11) 0.0254(13) 0.0013(12)
  O10 0.0329(15) 0.0309(14) 0.0391(14) 0.0054(11) 0.0230(12) 0.0048(11)
  O11 0.0331(16) 0.0341(15) 0.0514(17) -0.0070(12) 0.0137(13) 0.0013(13)
  O12 0.0418(17) 0.0546(19) 0.0394(16) -0.0081(14) 0.0250(14) -0.0089(13)
  OW1 0.0340(16) 0.0366(16) 0.0554(17) -0.0073(12) 0.0149(14) -0.0049(13)
  OW2 0.0416(17) 0.0601(19) 0.0270(13) -0.0230(14) 0.0099(12) -0.0024(13)
  OW3 0.0363(17) 0.0421(17) 0.0489(17) -0.0037(12) 0.0229(14) -0.0103(12)
  OW4 0.093(3) 0.104(4) 0.089(3) -0.006(3) 0.020(3) -0.001(2)
  OW5 0.054(3) 0.158(4) 0.097(3) -0.045(3) -0.009(2) 0.057(3)
  C1 0.030(2) 0.0235(17) 0.0287(18) 0.0016(14) 0.0129(15) 0.0023(14)
  C2 0.033(2) 0.030(2) 0.043(2) -0.0005(16) 0.0259(18) 0.0000(16)
  C3 0.033(2) 0.035(2) 0.045(2) 0.0080(17) 0.0200(18) 0.0071(18)
  C4 0.070(3) 0.031(2) 0.033(2) 0.018(2) 0.002(2) -0.0041(17)
  C5 0.034(2) 0.033(2) 0.0211(18) 0.0043(16) 0.0010(15) -0.0054(15)
  C6 0.027(2) 0.038(2) 0.031(2) -0.0069(16) 0.0117(16) -0.0046(16)
  C7 0.029(2) 0.059(3) 0.036(2) -0.0126(19) 0.0166(18) -0.0020(19)
  C8 0.024(2) 0.071(3) 0.035(2) -0.001(2) 0.0065(17) -0.010(2)
  C9 0.040(2) 0.053(3) 0.0217(18) 0.0104(19) 0.0098(17) 0.0066(17)
  C10 0.0276(19) 0.033(2) 0.0234(17) 0.0031(15) 0.0110(15) 0.0018(14)
  C11 0.0235(18) 0.0318(19) 0.0199(16) -0.0006(14) 0.0074(14) 0.0000(14)
  C12 0.029(2) 0.029(2) 0.040(2) 0.0044(15) 0.0172(17) 0.0026(16)
  C13 0.031(2) 0.033(2) 0.034(2) -0.0004(16) 0.0127(16) 0.0055(16)
  C14 0.035(2) 0.044(2) 0.0292(19) -0.0075(18) 0.0181(17) -0.0019(17)
  C15 0.0255(19) 0.0285(19) 0.0292(19) -0.0023(15) 0.0069(15) 0.0055(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  La1 O12 4_566 2.522(3) yes
  La1 O11 2_645 2.537(3) yes
  La1 OW2 . 2.543(3) yes
  La1 OW1 . 2.563(3) yes
  La1 O1 . 2.564(3) yes
  La1 O6 . 2.567(3) yes
  La1 O4 2_545 2.617(3) yes
  La1 O3 2_545 2.704(2) yes
  La1 O5 . 2.724(3) yes
  La1 O11 4_566 2.956(3) ?
  La1 C6 . 3.031(4) ?
  La1 C5 2_545 3.040(4) ?
  La2 O5 . 2.503(3) yes
  La2 O7 . 2.509(2) yes
  La2 OW3 . 2.532(3) yes
  La2 O2 . 2.578(3) yes
  La2 O10 . 2.592(2) yes
  La2 O9 . 2.596(2) yes
  La2 O8 3_655 2.602(3) yes
  La2 O3 2_545 2.686(2) yes
  La2 O1 . 2.749(2) yes
  La2 O7 3_655 2.830(2) yes
  La2 C11 . 2.972(3) ?
  La2 C1 . 3.058(4) ?
  O1 C1 . 1.272(4) ?
  O2 C1 . 1.260(4) ?
  O3 C5 . 1.277(4) ?
  O3 La2 2 2.686(2) ?
  O3 La1 2 2.704(2) ?
  O4 C5 . 1.261(4) ?
  O4 La1 2 2.617(3) ?
  O5 C6 . 1.274(4) ?
  O6 C6 . 1.257(4) ?
  O7 C10 . 1.269(4) ?
  O7 La2 3_655 2.830(2) ?
  O8 C10 . 1.256(4) ?
  O8 La2 3_655 2.602(3) ?
  O9 C11 . 1.260(4) ?
  O10 C11 . 1.263(4) ?
  O11 C15 . 1.256(4) ?
  O11 La1 2_655 2.537(3) ?
  O11 La1 4_665 2.956(3) ?
  O12 C15 . 1.264(4) ?
  O12 La1 4_665 2.522(3) ?
  OW1 H11 . 0.8375 ?
  OW1 H12 . 0.8186 ?
  OW2 H21 . 0.8551 ?
  OW2 H22 . 0.8303 ?
  OW3 H31 . 0.8084 ?
  OW3 H32 . 0.8116 ?
  OW5 H51 . 0.8793 ?
  OW5 H52 . 0.8399 ?
  C1 C2 . 1.505(5) ?
  C2 C3 . 1.531(5) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 C4 . 1.526(6) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  C4 C5 . 1.490(5) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 La1 2 3.040(4) ?
  C6 C7 . 1.502(5) ?
  C7 C8 . 1.508(6) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 C9 . 1.532(6) ?
  C8 H8A . 0.9700 ?
  C8 H8B . 0.9700 ?
  C9 C10 . 1.505(5) ?
  C9 H9A . 0.9700 ?
  C9 H9B . 0.9700 ?
  C10 La2 3_655 3.107(4) ?
  C11 C12 . 1.495(5) ?
  C12 C13 . 1.518(5) ?
  C12 H12A . 0.9700 ?
  C12 H12B . 0.9700 ?
  C13 C14 . 1.527(5) ?
  C13 H13A . 0.9700 ?
  C13 H13B . 0.9700 ?
  C14 C15 . 1.496(5) ?
  C14 H14A . 0.9700 ?
  C14 H14B . 0.9700 ?
  C15 La1 4_665 3.133(4) ?
_cod_database_code 2013751