data_2013958 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m159 _journal_page_last m161 _publ_section_title ; Poly[[aquaneodymium(III)]-\m~3~-decane-1,10-dicarboxylato-\m~3~-9- carboxynonanecarboxylato] ; loop_ _publ_author_name 'Borkowski, Lauren A.' 'Cahill, Christopher L.' _chemical_formula_moiety 'C20 H35 Nd O9' _chemical_formula_sum 'C20 H35 Nd O9' _chemical_formula_iupac '[Nd (C10 H16 O4) (C10 H17 O4) (H2 O)]' _chemical_formula_weight 563.72 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4365(5) _cell_length_b 9.0109(7) _cell_length_c 15.4080(13) _cell_angle_alpha 97.991(2) _cell_angle_beta 100.883(2) _cell_angle_gamma 97.866(2) _cell_volume 1122.95(14) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.667 _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 Nd1 0.75067(4) 0.52135(4) 0.49793(2) 0.02235(11) Uani d . 1 . . Nd O1 0.6374(5) 0.6903(5) 0.4025(3) 0.0382(11) Uani d . 1 . . O O2 0.6247(6) 0.9290(6) 0.4577(3) 0.0475(13) Uani d . 1 . . O O3 0.0268(4) 0.4484(5) -0.4203(3) 0.0304(10) Uani d . 1 . . O O4 -0.1578(5) 0.4908(6) -0.3418(3) 0.0397(12) Uani d . 1 . . O O5 0.4550(5) 0.3875(5) 0.4245(3) 0.0305(10) Uani d . 1 . . O O6 0.6403(5) 0.3627(5) 0.3429(3) 0.0348(11) Uani d . 1 . . O O7 -0.0773(5) -0.2391(6) -0.4279(3) 0.0449(13) Uani d . 1 . . O O8 -0.1466(8) -0.0130(6) -0.4114(4) 0.0670(18) Uani d . 1 . . O H8 -0.1988 -0.0394 -0.4632 0.101 Uiso calc R 1 . . H O9 0.7299(6) 0.2407(5) 0.5067(4) 0.0484(13) Uani d . 1 . . O C1 0.5847(7) 0.8108(8) 0.3968(4) 0.0316(15) Uani d . 1 . . C C2 0.4666(8) 0.8302(8) 0.3133(4) 0.0373(16) Uani d . 1 . . C H2A 0.3636 0.8458 0.3294 0.045 Uiso calc R 1 . . H H2B 0.5104 0.9213 0.2930 0.045 Uiso calc R 1 . . H C3 0.4330(8) 0.6989(8) 0.2367(4) 0.0368(16) Uani d . 1 . . C H3A 0.3770 0.6102 0.2542 0.044 Uiso calc R 1 . . H H3B 0.5365 0.6755 0.2246 0.044 Uiso calc R 1 . . H C4 0.3304(8) 0.7301(9) 0.1515(5) 0.0430(18) Uani d . 1 . . C H4A 0.2244 0.7465 0.1629 0.052 Uiso calc R 1 . . H H4B 0.3827 0.8235 0.1370 0.052 Uiso calc R 1 . . H C5 0.3041(8) 0.6069(8) 0.0716(5) 0.0421(18) Uani d . 1 . . C H5A 0.2439 0.5157 0.0844 0.051 Uiso calc R 1 . . H H5B 0.4101 0.5846 0.0634 0.051 Uiso calc R 1 . . H C6 0.2135(9) 0.6417(9) -0.0153(4) 0.049(2) Uani d . 1 . . C H6A 0.1054 0.6594 -0.0083 0.059 Uiso calc R 1 . . H H6B 0.2710 0.7350 -0.0273 0.059 Uiso calc R 1 . . H C7 0.1953(8) 0.5187(8) -0.0948(4) 0.0410(18) Uani d . 1 . . C H7A 0.1401 0.4250 -0.0822 0.049 Uiso calc R 1 . . H H7B 0.3035 0.5027 -0.1026 0.049 Uiso calc R 1 . . H C8 0.1011(8) 0.5517(8) -0.1820(5) 0.0420(18) Uani d . 1 . . C H8A -0.0089 0.5627 -0.1752 0.050 Uiso calc R 1 . . H H8B 0.1532 0.6480 -0.1931 0.050 Uiso calc R 1 . . H C9 0.0897(8) 0.4331(8) -0.2619(4) 0.0365(16) Uani d . 1 . . C H9A 0.0475 0.3349 -0.2488 0.044 Uiso calc R 1 . . H H9B 0.1988 0.4292 -0.2727 0.044 Uiso calc R 1 . . H C10 -0.0181(7) 0.4602(7) -0.3460(4) 0.0284(14) Uani d . 1 . . C C11 0.4945(7) 0.3421(7) 0.3505(4) 0.0281(14) Uani d . 1 . . C C12 0.3637(7) 0.2572(8) 0.2728(4) 0.0336(15) Uani d . 1 . . C H12A 0.2709 0.3106 0.2676 0.040 Uiso calc R 1 . . H H12B 0.3274 0.1575 0.2860 0.040 Uiso calc R 1 . . H C13 0.4144(8) 0.2366(8) 0.1823(4) 0.0393(17) Uani d . 1 . . C H13A 0.4596 0.3350 0.1707 0.047 Uiso calc R 1 . . H H13B 0.4994 0.1739 0.1848 0.047 Uiso calc R 1 . . H C14 0.2719(7) 0.1633(8) 0.1064(4) 0.0364(16) Uani d . 1 . . C H14A 0.1860 0.2247 0.1057 0.044 Uiso calc R 1 . . H H14B 0.2288 0.0642 0.1179 0.044 Uiso calc R 1 . . H C15 0.3144(7) 0.1436(8) 0.0140(4) 0.0392(17) Uani d . 1 . . C H15A 0.3605 0.2420 0.0030 0.047 Uiso calc R 1 . . H H15B 0.3976 0.0792 0.0138 0.047 Uiso calc R 1 . . H C16 0.1691(7) 0.0745(8) -0.0614(4) 0.0355(16) Uani d . 1 . . C H16A 0.0865 0.1396 -0.0614 0.043 Uiso calc R 1 . . H H16B 0.1222 -0.0233 -0.0498 0.043 Uiso calc R 1 . . H C17 0.2094(8) 0.0523(9) -0.1543(4) 0.0404(17) Uani d . 1 . . C H17A 0.2567 0.1497 -0.1662 0.048 Uiso calc R 1 . . H H17B 0.2908 -0.0140 -0.1550 0.048 Uiso calc R 1 . . H C18 0.0616(8) -0.0152(8) -0.2277(4) 0.0356(16) Uani d . 1 . . C H18A -0.0191 0.0518 -0.2273 0.043 Uiso calc R 1 . . H H18B 0.0135 -0.1119 -0.2152 0.043 Uiso calc R 1 . . H C19 0.1005(7) -0.0399(8) -0.3206(4) 0.0391(17) Uani d . 1 . . C H19A 0.1495 0.0564 -0.3333 0.047 Uiso calc R 1 . . H H19B 0.1798 -0.1083 -0.3217 0.047 Uiso calc R 1 . . H C20 -0.0513(8) -0.1060(8) -0.3929(5) 0.0353(16) 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 Nd1 0.01836(15) 0.02859(19) 0.01820(18) 0.00459(12) 0.00131(12) 0.00036(13) O1 0.039(3) 0.041(3) 0.029(3) 0.014(2) -0.007(2) 0.001(2) O2 0.059(3) 0.042(3) 0.030(3) 0.022(3) -0.015(2) -0.010(2) O3 0.022(2) 0.048(3) 0.020(2) 0.0057(19) 0.0033(18) 0.004(2) O4 0.027(2) 0.072(4) 0.022(3) 0.020(2) 0.004(2) 0.007(2) O5 0.025(2) 0.041(3) 0.023(2) 0.0068(19) 0.0014(19) -0.001(2) O6 0.027(2) 0.053(3) 0.019(2) 0.001(2) 0.0045(19) -0.006(2) O7 0.034(3) 0.041(3) 0.046(3) 0.005(2) -0.011(2) -0.011(2) O8 0.086(4) 0.048(4) 0.044(4) 0.020(3) -0.032(3) -0.016(3) O9 0.044(3) 0.035(3) 0.058(4) 0.007(2) -0.009(3) 0.006(2) C1 0.028(3) 0.041(4) 0.025(4) 0.005(3) 0.005(3) 0.004(3) C2 0.040(4) 0.046(4) 0.027(4) 0.018(3) 0.001(3) 0.008(3) C3 0.043(4) 0.047(4) 0.020(3) 0.011(3) -0.001(3) 0.009(3) C4 0.038(4) 0.057(5) 0.028(4) 0.012(3) -0.004(3) 0.001(3) C5 0.044(4) 0.052(5) 0.026(4) 0.007(4) -0.001(3) 0.003(3) C6 0.057(5) 0.067(6) 0.018(4) 0.020(4) -0.006(3) 0.003(4) C7 0.043(4) 0.056(5) 0.025(4) 0.018(4) 0.003(3) 0.009(3) C8 0.043(4) 0.048(5) 0.033(4) 0.014(3) -0.003(3) 0.008(3) C9 0.036(4) 0.057(5) 0.019(3) 0.018(3) 0.001(3) 0.012(3) C10 0.028(3) 0.036(4) 0.022(3) 0.007(3) 0.004(3) 0.004(3) C11 0.024(3) 0.031(4) 0.024(3) 0.002(3) -0.001(3) -0.001(3) C12 0.025(3) 0.046(4) 0.026(4) 0.004(3) 0.004(3) -0.002(3) C13 0.030(3) 0.053(5) 0.025(4) -0.004(3) -0.002(3) -0.009(3) C14 0.033(3) 0.051(5) 0.018(3) 0.006(3) -0.002(3) -0.007(3) C15 0.031(3) 0.054(5) 0.026(4) 0.006(3) 0.000(3) -0.007(3) C16 0.034(3) 0.043(4) 0.023(4) 0.001(3) -0.001(3) -0.003(3) C17 0.032(3) 0.055(5) 0.026(4) 0.003(3) 0.000(3) -0.006(3) C18 0.035(4) 0.045(4) 0.022(4) 0.005(3) -0.001(3) 0.003(3) C19 0.029(3) 0.054(5) 0.026(4) -0.006(3) 0.002(3) -0.004(3) C20 0.033(3) 0.043(4) 0.025(4) -0.002(3) 0.007(3) -0.003(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 Nd1 O3 2_665 2.414(4) y Nd1 O1 . 2.426(4) y Nd1 O7 1_666 2.429(5) y Nd1 O5 2_666 2.453(4) y Nd1 O4 1_656 2.509(4) y Nd1 O9 . 2.535(5) y Nd1 O6 . 2.542(4) y Nd1 O5 . 2.586(4) y Nd1 O3 1_656 2.643(4) y Nd1 C11 . 2.935(6) ? Nd1 C10 1_656 2.964(6) ? O1 C1 . 1.235(7) ? O2 C1 . 1.279(8) ? O3 C10 . 1.268(7) ? O3 Nd1 2_665 2.414(4) ? O3 Nd1 1_454 2.643(4) ? O4 C10 . 1.258(6) ? O4 Nd1 1_454 2.509(4) ? O5 C11 . 1.276(7) ? O5 Nd1 2_666 2.453(4) ? O6 C11 . 1.249(6) ? O7 C20 . 1.217(8) ? O7 Nd1 1_444 2.429(5) ? O8 C20 . 1.263(8) ? O8 H8 . 0.82 ? C1 C2 . 1.518(9) ? C2 C3 . 1.507(9) ? C2 H2A . 0.97 ? C2 H2B . 0.97 ? C3 C4 . 1.513(9) ? C3 H3A . 0.97 ? C3 H3B . 0.97 ? C4 C5 . 1.500(9) ? C4 H4A . 0.97 ? C4 H4B . 0.97 ? C5 C6 . 1.507(9) ? C5 H5A . 0.97 ? C5 H5B . 0.97 ? C6 C7 . 1.503(10) ? C6 H6A . 0.97 ? C6 H6B . 0.97 ? C7 C8 . 1.516(9) ? C7 H7A . 0.97 ? C7 H7B . 0.97 ? C8 C9 . 1.492(9) ? C8 H8A . 0.97 ? C8 H8B . 0.97 ? C9 C10 . 1.506(8) ? C9 H9A . 0.97 ? C9 H9B . 0.97 ? C10 Nd1 1_454 2.964(6) ? C11 C12 . 1.500(8) ? C12 C13 . 1.529(9) ? C12 H12A . 0.97 ? C12 H12B . 0.97 ? C13 C14 . 1.513(8) ? C13 H13A . 0.97 ? C13 H13B . 0.97 ? C14 C15 . 1.524(9) ? C14 H14A . 0.97 ? C14 H14B . 0.97 ? C15 C16 . 1.514(8) ? C15 H15A . 0.97 ? C15 H15B . 0.97 ? C16 C17 . 1.525(9) ? C16 H16A . 0.97 ? C16 H16B . 0.97 ? C17 C18 . 1.508(8) ? C17 H17A . 0.97 ? C17 H17B . 0.97 ? C18 C19 . 1.522(9) ? C18 H18A . 0.97 ? C18 H18B . 0.97 ? C19 C20 . 1.518(9) ? C19 H19A . 0.97 ? C19 H19B . 0.97 ?