data_2012708
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m283
_journal_page_last  m285
_publ_section_title
;
Polymeric aqua(nitrilotriacetato)erbium(III)
;
loop_
_publ_author_name
  'Wu, Chuan-De'
  'Lu, Can-Zhong'
  'Zhuang, Hong-Hui'
  'Huang, Jin-Shun'
_chemical_formula_moiety  'C6 H8 Er N O7'
_chemical_formula_sum  'C6 H8 Er N O7'
_chemical_formula_iupac  '[Er (C6 H6 N O6) (H2 O)]'
_chemical_formula_weight  373.39
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
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  6.7262(6)
_cell_length_b  6.5427(4)
_cell_length_c  19.800(2)
_cell_angle_alpha  90
_cell_angle_beta  93.444(4)
_cell_angle_gamma  90
_cell_volume  869.80(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.852
_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
  Er 0.23184(5) 0.23483(5) 0.104751(17) 0.01708(19) Uani d . 1 . . Er
  O1 0.5554(9) 0.1790(10) 0.0721(3) 0.0291(14) Uani d . 1 . . O
  O2 0.8855(8) 0.1769(9) 0.0918(3) 0.0271(13) Uani d . 1 . . O
  O3 0.1142(9) 0.4405(10) 0.1927(3) 0.0276(14) Uani d . 1 . . O
  O4 0.1656(9) 0.5791(9) 0.2944(3) 0.0273(14) Uani d . 1 . . O
  O5 0.2049(10) 0.8897(9) 0.0817(3) 0.0310(15) Uani d . 1 . . O
  O6 0.1748(9) 0.5596(9) 0.0618(3) 0.0261(13) Uani d . 1 . . O
  O7 0.1781(9) 0.2084(9) -0.0129(3) 0.0282(13) Uani d . 1 . . O
  H7A 0.1576 0.3224 -0.0291 0.034 Uiso calc R 1 . . H
  H7B 0.0875 0.1206 -0.0315 0.034 Uiso d R 1 . . H
  N 0.4906(10) 0.4853(11) 0.1587(4) 0.0230(15) Uani d . 1 . . N
  C1 0.6957(12) 0.3993(14) 0.1572(5) 0.028(2) Uani d . 1 . . C
  H1A 0.7326 0.3374 0.2007 0.033 Uiso calc R 1 . . H
  H1B 0.7887 0.5094 0.1500 0.033 Uiso calc R 1 . . H
  C2 0.7122(12) 0.2421(12) 0.1025(4) 0.0235(18) Uani d . 1 . . C
  C3 0.4438(13) 0.5275(15) 0.2284(4) 0.0266(19) Uani d . 1 . . C
  H3A 0.4934 0.6623 0.2409 0.032 Uiso calc R 1 . . H
  H3B 0.5129 0.4292 0.2579 0.032 Uiso calc R 1 . . H
  C4 0.2283(13) 0.5187(12) 0.2395(4) 0.0227(19) Uani d . 1 . . C
  C5 0.4784(13) 0.6706(13) 0.1159(5) 0.0285(19) Uani d . 1 . . C
  H5A 0.5686 0.6558 0.0798 0.034 Uiso calc R 1 . . H
  H5B 0.5222 0.7875 0.1430 0.034 Uiso calc R 1 . . H
  C6 0.2723(14) 0.7115(13) 0.0854(4) 0.0268(19) 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
  Er 0.0157(2) 0.0137(2) 0.0217(2) 0.00028(14) 0.00030(13) -0.00050(14)
  O1 0.018(3) 0.033(3) 0.036(3) 0.002(3) 0.000(3) -0.009(3)
  O2 0.017(3) 0.026(3) 0.040(3) 0.002(3) 0.005(3) -0.007(3)
  O3 0.020(3) 0.034(4) 0.029(3) 0.001(3) 0.000(2) -0.004(3)
  O4 0.028(3) 0.029(3) 0.025(3) -0.006(3) -0.002(3) -0.003(3)
  O5 0.039(4) 0.020(3) 0.033(3) 0.002(3) -0.008(3) 0.001(3)
  O6 0.035(4) 0.016(3) 0.026(3) 0.000(3) -0.009(3) 0.003(2)
  O7 0.030(3) 0.027(3) 0.028(3) -0.003(3) 0.004(3) -0.003(3)
  N 0.016(3) 0.023(4) 0.030(4) 0.000(3) 0.003(3) -0.005(3)
  C1 0.016(4) 0.025(4) 0.042(5) 0.005(3) -0.004(4) -0.006(4)
  C2 0.017(4) 0.022(4) 0.032(5) -0.001(4) 0.008(4) 0.001(4)
  C3 0.021(4) 0.033(5) 0.026(4) 0.000(4) -0.002(4) -0.011(4)
  C4 0.036(5) 0.016(4) 0.016(4) 0.000(4) -0.001(4) 0.002(3)
  C5 0.028(5) 0.023(4) 0.034(5) -0.007(4) 0.001(4) -0.003(4)
  C6 0.035(5) 0.019(5) 0.026(4) 0.001(4) 0.001(4) 0.001(3)
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
  Er O1 . 2.336(6) yes
  Er O2 1_455 2.359(6) yes
  Er O3 . 2.373(6) yes
  Er O4 2_545 2.310(6) yes
  Er O5 1_545 2.309(6) yes
  Er O6 . 2.312(6) yes
  Er O7 . 2.343(6) yes
  Er N . 2.575(7) yes
  O1 C2 . 1.253(10) no
  O2 C2 . 1.271(10) no
  O3 C4 . 1.275(10) no
  O4 C4 . 1.254(10) no
  O5 C6 . 1.252(10) no
  O6 C6 . 1.264(10) no
  O7 H7A . 0.8200 no
  O7 H7B . 0.9000 no
  N C3 . 1.459(11) no
  N C5 . 1.479(11) no
  N C1 . 1.492(10) no
  C1 C2 . 1.502(11) no
  C1 H1A . 0.9700 no
  C1 H1B . 0.9700 no
  C3 C4 . 1.480(12) no
  C3 H3A . 0.9700 no
  C3 H3B . 0.9700 no
  C5 C6 . 1.502(13) no
  C5 H5A . 0.9700 no
  C5 H5B . 0.9700 no