#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013233.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_2013233
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m52
_journal_page_last  m54
_publ_section_title
;
Tetra-\m-\a-alanine-bis[tetraaquagadolinium(III)] hexaperchlorate
;
loop_
_publ_author_name
  'Jinping Wang'
  'Ninghai Hu'
  'Kuiyue Yang'
  'Haiyuan Zhang'
  'Chunji Niu'
_chemical_formula_moiety  'C12 H44 Gd2 N4 O16 6+, 6Cl1 O4 1-'
_chemical_formula_sum  'C12 H44 Cl6 Gd2 N4 O40'
_chemical_formula_iupac  '[Gd2 (C3 H7 N1 O2)4 (H2 O1)8] (Cl1 O4)6'
_chemical_formula_weight  1411.71
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  11.057(2)
_cell_length_b  11.0584(18)
_cell_length_c  11.339(3)
_cell_angle_alpha  78.420(18)
_cell_angle_beta  64.689(16)
_cell_angle_gamma  65.696(16)
_cell_volume  1141.7(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.053
_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
  Gd 0.21839(3) 0.00526(3) -0.09624(3) 0.02820(16) Uani d . 1 . . Gd
  Cl1 0.6534(2) -0.3720(2) -0.4737(2) 0.0519(5) Uani d D 1 . . Cl
  Cl2 0.3376(3) 0.4286(2) -0.0248(3) 0.0636(6) Uani d . 1 . . Cl
  Cl3 0.7092(3) 0.0711(3) -0.3867(2) 0.0640(6) Uani d D 1 . . Cl
  OW1 0.2677(10) 0.2066(8) -0.1651(7) 0.077(2) Uani d . 1 . . O
  OW2 0.3364(7) 0.0180(7) -0.3358(5) 0.0554(15) Uani d . 1 . . O
  OW3 0.4585(6) -0.1646(7) -0.1659(6) 0.0602(16) Uani d . 1 . . O
  OW4 0.3464(7) 0.0275(7) 0.0307(6) 0.0606(17) Uani d . 1 . . O
  O1 0.1817(6) -0.1551(5) -0.1720(6) 0.0466(13) Uani d . 1 . . O
  O2 -0.0483(6) -0.1351(6) -0.0833(6) 0.0554(15) Uani d . 1 . . O
  O3 0.2039(7) -0.1535(6) 0.0760(5) 0.0532(15) Uani d . 1 . . O
  O4 -0.0286(7) -0.1246(6) 0.1601(7) 0.0639(18) Uani d . 1 . . O
  O5 0.7401(16) -0.3854(17) -0.4048(15) 0.110(5) Uani d P 0.70 A 5 O
  O6 0.7290(18) -0.3693(13) -0.6088(10) 0.116(6) Uani d P 0.70 A 5 O
  O7 0.5380(14) -0.2541(12) -0.4390(16) 0.105(5) Uani d P 0.70 A 5 O
  O8 0.6139(14) -0.4851(11) -0.4409(10) 0.079(3) Uani d P 0.70 A 5 O
  O5' 0.784(2) -0.476(3) -0.483(4) 0.148(16) Uiso d PD 0.30 A 6 O
  O6' 0.669(5) -0.249(3) -0.501(4) 0.19(2) Uiso d PD 0.30 A 6 O
  O7' 0.552(3) -0.374(4) -0.341(2) 0.125(12) Uiso d PD 0.30 A 6 O
  O8' 0.597(4) -0.394(4) -0.555(3) 0.19(2) Uiso d PD 0.30 A 6 O
  O9 0.441(2) 0.2989(18) -0.0495(18) 0.116(6) Uiso d PD 0.60 B 1 O
  O10 0.397(2) 0.519(2) -0.119(2) 0.139(7) Uiso d P 0.60 B 1 O
  O11 0.216(2) 0.426(2) -0.034(2) 0.133(7) Uiso d P 0.60 B 1 O
  O12 0.303(3) 0.455(2) 0.099(2) 0.157(9) Uiso d PD 0.60 B 1 O
  O9' 0.442(3) 0.414(3) 0.031(4) 0.146(11) Uiso d PD 0.40 B 2 O
  O10' 0.392(3) 0.433(3) -0.163(2) 0.100(7) Uiso d P 0.40 B 2 O
  O11' 0.269(4) 0.336(3) 0.034(4) 0.172(15) Uiso d PD 0.40 B 2 O
  O12' 0.217(3) 0.546(3) 0.019(4) 0.151(12) Uiso d PD 0.40 B 2 O
  O13 0.7933(14) 0.0099(12) -0.3117(13) 0.128(4) Uiso d D 1 C 3 O
  O14 0.586(2) 0.043(2) -0.346(2) 0.112(6) Uiso d P 0.60 C 3 O
  O15 0.666(2) 0.2207(17) -0.4059(19) 0.113(5) Uiso d PD 0.60 C 3 O
  O16 0.807(2) 0.0222(19) -0.5196(19) 0.120(6) Uiso d PD 0.60 C 3 O
  O14' 0.639(3) -0.003(2) -0.408(3) 0.090(6) Uiso d P 0.40 C 4 O
  O15' 0.583(2) 0.180(3) -0.295(3) 0.152(12) Uiso d PD 0.40 C 4 O
  O16' 0.774(4) 0.133(4) -0.503(3) 0.165(13) Uiso d PD 0.40 C 4 O
  N1 0.2696(8) -0.3483(7) -0.3219(7) 0.0507(17) Uani d . 1 . . N
  N2 0.2707(8) -0.3434(7) 0.2412(7) 0.0506(17) Uani d . 1 . . N
  C1 0.0773(8) -0.1860(7) -0.1609(7) 0.0391(16) Uani d D 1 . . C
  C2 0.1178(10) -0.2906(13) -0.2495(11) 0.081(4) Uani d D 1 . . C
  C3 0.027(3) -0.361(2) -0.213(3) 0.084(8) Uani d PD 0.50 . . C
  C3' 0.009(2) -0.275(2) -0.294(3) 0.076(7) Uani d PD 0.50 . . C
  C4 0.0943(8) -0.1777(7) 0.1600(7) 0.0386(16) Uani d D 1 . . C
  C5 0.1166(9) -0.2736(10) 0.2689(8) 0.057(2) Uani d D 1 . . C
  C6 0.012(2) -0.229(3) 0.4017(16) 0.078(7) Uani d PD 0.50 . . C
  C6' 0.027(3) -0.350(3) 0.310(4) 0.124(14) Uani d PD 0.50 . . 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
  Gd 0.0251(2) 0.0342(2) 0.0242(2) -0.00999(14) -0.00894(13) -0.00196(12)
  Cl1 0.0560(12) 0.0387(10) 0.0429(10) -0.0052(9) -0.0148(9) -0.0009(8)
  Cl2 0.0727(15) 0.0560(13) 0.0674(14) -0.0142(12) -0.0375(12) -0.0093(11)
  Cl3 0.0717(15) 0.0884(18) 0.0513(12) -0.0440(14) -0.0281(11) 0.0003(11)
  OW1 0.129(7) 0.074(5) 0.060(4) -0.070(5) -0.042(4) 0.015(3)
  OW2 0.057(4) 0.075(4) 0.030(3) -0.028(3) -0.010(3) 0.000(3)
  OW3 0.042(3) 0.065(4) 0.048(3) 0.001(3) -0.014(3) -0.004(3)
  OW4 0.048(3) 0.092(5) 0.052(3) -0.028(3) -0.024(3) -0.008(3)
  O1 0.043(3) 0.044(3) 0.056(3) -0.016(2) -0.017(3) -0.013(2)
  O2 0.047(3) 0.060(4) 0.046(3) -0.015(3) 0.001(3) -0.027(3)
  O3 0.062(4) 0.050(3) 0.040(3) -0.019(3) -0.021(3) 0.015(2)
  O4 0.053(4) 0.054(4) 0.086(5) 0.003(3) -0.049(4) -0.003(3)
  O5 0.106(10) 0.156(14) 0.119(11) -0.075(10) -0.081(9) 0.034(10)
  O6 0.143(13) 0.093(9) 0.039(5) -0.027(9) 0.005(7) 0.013(6)
  O7 0.077(8) 0.054(7) 0.152(13) 0.021(6) -0.042(8) -0.047(8)
  O8 0.114(9) 0.062(6) 0.063(6) -0.040(6) -0.035(6) 0.010(5)
  N1 0.041(4) 0.049(4) 0.049(4) -0.004(3) -0.008(3) -0.022(3)
  N2 0.042(4) 0.046(4) 0.058(4) -0.006(3) -0.029(3) 0.012(3)
  C1 0.044(4) 0.042(4) 0.028(3) -0.013(3) -0.011(3) -0.010(3)
  C2 0.041(5) 0.119(10) 0.081(7) -0.017(6) -0.003(5) -0.076(7)
  C3 0.079(16) 0.068(14) 0.104(19) -0.048(13) -0.001(14) -0.036(14)
  C3' 0.069(14) 0.080(15) 0.102(18) -0.015(12) -0.057(14) -0.026(14)
  C4 0.048(4) 0.034(4) 0.039(4) -0.012(3) -0.026(3) 0.001(3)
  C5 0.032(4) 0.069(6) 0.045(4) -0.010(4) -0.009(3) 0.017(4)
  C6 0.050(11) 0.112(19) 0.043(10) -0.029(12) 0.006(9) 0.004(11)
  C6' 0.069(16) 0.080(18) 0.20(4) -0.045(15) -0.04(2) 0.06(2)
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
  Gd O4 2 2.304(6) yes
  Gd O2 2 2.328(5) yes
  Gd O3 . 2.347(5) yes
  Gd O1 . 2.356(5) yes
  Gd OW1 . 2.408(6) yes
  Gd OW3 . 2.429(6) yes
  Gd OW2 . 2.463(5) yes
  Gd OW4 . 2.511(6) yes
  Cl1 O5' . 1.404(17) no
  Cl1 O6' . 1.394(17) no
  Cl1 O7 . 1.375(10) no
  Cl1 O6 . 1.398(10) no
  Cl1 O8' . 1.420(17) no
  Cl1 O5 . 1.425(12) no
  Cl1 O8 . 1.420(11) no
  Cl1 O7' . 1.446(17) no
  Cl2 O12 . 1.35(2) no
  Cl2 O12' . 1.41(3) no
  Cl2 O11 . 1.41(2) no
  Cl2 O9 . 1.408(18) no
  Cl2 O10' . 1.42(3) no
  Cl2 O11' . 1.42(3) no
  Cl2 O10 . 1.45(2) no
  Cl2 O9' . 1.48(3) no
  Cl3 O16' . 1.40(3) no
  Cl3 O14 . 1.39(2) no
  Cl3 O13 . 1.404(13) no
  Cl3 O16 . 1.479(19) no
  Cl3 O14' . 1.45(2) no
  Cl3 O15 . 1.520(18) no
  Cl3 O15' . 1.538(17) no
  O1 C1 . 1.284(9) no
  O2 C1 . 1.238(9) no
  O2 Gd 2 2.328(5) no
  O3 C4 . 1.275(10) no
  O4 C4 . 1.238(10) no
  O4 Gd 2 2.304(6) no
  N1 C2 . 1.432(11) no
  N2 C5 . 1.469(10) no
  C1 C2 . 1.485(10) no
  C2 C3 . 1.394(15) no
  C2 C3' . 1.426(15) no
  C3 C3' . 1.20(4) no
  C4 C5 . 1.493(11) no
  C5 C6' . 1.430(16) no
  C5 C6 . 1.479(15) no
  C6 C6' . 1.76(4) no
_cod_database_code 2013233