#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/15/8101518.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_8101518 loop_ _publ_author_name 'Hauss\"uhl, Eiken' 'Giester, Gerald' 'Tillmanns, Ekkehart' _publ_section_title ; Crystal structure of thallium guanidinium zirconium bis(nitrilotriacetate) dihydrate, Tl(C(NH~2~)~3~)Zr(N(CH~2~COO)~3~)~2~ · 2 H~2~O ; _journal_issue 3 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 375 _journal_page_last 376 _journal_volume 214 _journal_year 1999 _chemical_formula_structural 'Tl (C (N H2)3) Zr (N (C H2 C O O)3)2 (H2 O)2' _chemical_formula_sum 'C13 H22 N5 O14 Tl Zr' _chemical_formula_weight 767.95 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.00 _cell_angle_beta 114.380(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 9.941(2) _cell_length_b 11.209(2) _cell_length_c 10.639(2) _cell_measurement_temperature 100(2) _cell_volume 1079.8(4) _diffrn_ambient_temperature 100(2) _exptl_crystal_density_diffrn 2.362 _exptl_crystal_density_meas 2.354(3) _exptl_crystal_density_meas_temp 293 _refine_ls_R_factor_obs 0.0256 _refine_ls_wR_factor_obs 0.0623 _cod_depositor_comments ; The following automatic conversions were performed: Tag '_exptl_crystal_density_meas' value '2.354(3) (293 K)' was modified to '2.354(3)'. New tag '_exptl_crystal_density_meas_temp' was created. The value of new tag set to - '293'. Automatic conversion script Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas ; _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 8101518 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Tl Tl 0.624905(19) 0.94043(3) 0.61334(2) 0.04361(6) Uani 1 d . . . Zr Zr 0.08953(4) 0.84069(3) 0.27828(3) 0.01913(8) Uani 1 d . . . N71 N 1.5718(5) 1.1388(4) 1.1104(5) 0.0429(10) Uani 1 d . . . H71A H 1.5947 1.1633 1.1934 0.051 Uiso 1 calc R . . H71B H 1.6057 1.1752 1.0585 0.051 Uiso 1 calc R . . N72 N 1.4490(7) 1.0104(7) 0.9350(7) 0.081(2) Uani 1 d . . . H72A H 1.4822 1.0480 0.8832 0.097 Uiso 1 calc R . . H72B H 1.3923 0.9496 0.9033 0.097 Uiso 1 calc R . . N73 N 1.4350(6) 0.9921(6) 1.1449(8) 0.075(2) Uani 1 d . . . H73A H 1.4590 1.0178 1.2275 0.090 Uiso 1 calc R . . H73B H 1.3781 0.9311 1.1156 0.090 Uiso 1 calc R . . N1 N -0.0675(4) 0.7325(3) 0.0673(3) 0.0208(6) Uani 1 d . . . N2 N 0.0396(4) 0.9949(3) 0.4192(4) 0.0244(7) Uani 1 d . . . C11 C -0.0868(5) 0.6103(4) 0.1057(5) 0.0274(9) Uani 1 d . . . C12 C -0.2082(4) 0.7993(4) 0.0030(4) 0.0254(8) Uani 1 d . . . C13 C 0.0061(5) 0.7341(4) -0.0303(4) 0.0262(8) Uani 1 d . . . C14 C 0.0494(5) 0.5674(4) 0.2259(4) 0.0249(8) Uani 1 d . . . C15 C -0.1723(4) 0.9320(5) 0.0160(4) 0.0232(7) Uani 1 d . . . C16 C 0.1633(5) 0.7796(4) 0.0315(5) 0.0274(8) Uani 1 d . . . C21 C 0.0809(5) 1.1122(4) 0.3819(5) 0.0299(9) Uani 1 d . . . C22 C -0.1210(4) 0.9890(5) 0.3880(4) 0.0277(10) Uani 1 d . . . C23 C 0.1289(5) 0.9666(4) 0.5681(4) 0.0322(10) Uani 1 d . . . C24 C 0.2120(5) 1.0985(4) 0.3483(4) 0.0260(8) Uani 1 d . . . C25 C -0.1735(5) 0.8613(4) 0.3625(5) 0.0253(8) Uani 1 d . . . C26 C 0.2470(5) 0.8741(4) 0.5925(4) 0.0316(10) Uani 1 d . . . C70 C 1.4854(5) 1.0462(5) 1.0633(5) 0.0328(9) Uani 1 d . . . OW1 O 0.5038(6) 1.1555(5) 0.7212(6) 0.0724(16) Uani 1 d D . . OW2 O 0.4280(4) 0.6159(4) 0.5892(5) 0.0459(9) Uani 1 d D . . O14A O 0.0733(4) 0.4592(3) 0.2496(3) 0.0342(7) Uani 1 d . . . O14B O 0.1323(4) 0.6498(3) 0.3031(3) 0.0304(7) Uani 1 d . . . O15A O -0.2465(4) 1.0042(3) -0.0697(4) 0.0384(8) Uani 1 d . . . O15B O -0.0571(3) 0.9599(3) 0.1276(3) 0.0263(6) Uani 1 d . . . O16A O 0.2342(4) 0.7832(3) -0.0393(4) 0.0392(8) Uani 1 d . . . O16B O 0.2142(3) 0.8144(3) 0.1572(3) 0.0334(7) Uani 1 d . . . O24A O 0.2863(4) 1.1873(3) 0.3471(4) 0.0405(8) Uani 1 d . . . O24B O 0.2406(4) 0.9921(3) 0.3195(4) 0.0321(7) Uani 1 d . . . O25A O -0.2827(4) 0.8303(4) 0.3797(4) 0.0424(8) Uani 1 d . . . O25B O -0.0969(3) 0.7910(3) 0.3198(3) 0.0268(6) Uani 1 d . . . O26A O 0.3461(5) 0.8599(4) 0.7083(4) 0.0516(11) Uani 1 d . . . O26B O 0.2350(4) 0.8091(3) 0.4882(3) 0.0324(7) Uani 1 d . . . H11A H -0.137(6) 0.548(6) 0.038(6) 0.035(14) Uiso 1 d . . . H11B H -0.180(7) 0.612(6) 0.138(7) 0.041(16) Uiso 1 d . . . H12A H -0.264(6) 0.779(5) -0.096(5) 0.024(12) Uiso 1 d . . . H12B H -0.262(8) 0.786(6) 0.054(7) 0.052(19) Uiso 1 d . . . H13A H -0.054(6) 0.784(5) -0.112(6) 0.033(14) Uiso 1 d . . . H13B H 0.014(6) 0.659(6) -0.054(5) 0.027(13) Uiso 1 d . . . H21A H 0.000(6) 1.129(5) 0.300(6) 0.024(12) Uiso 1 d . . . H21B H 0.099(7) 1.175(6) 0.464(7) 0.048(18) Uiso 1 d . . . H22A H -0.156(6) 1.030(6) 0.448(6) 0.033(14) Uiso 1 d . . . H22B H -0.183(4) 1.044(4) 0.295(4) 0.005(9) Uiso 1 d . . . H23A H 0.066(6) 0.918(6) 0.623(5) 0.035(15) Uiso 1 d . . . H23B H 0.190(9) 1.040(8) 0.631(8) 0.07(2) Uiso 1 d . . . HW1A H 0.605(9) 1.190(13) 0.800(12) 0.14(4) Uiso 1 d D . . HW1B H 0.441(10) 1.218(12) 0.697(13) 0.14(4) Uiso 1 d D . . HW2A H 0.365(3) 0.676(7) 0.544(8) 0.063(16) Uiso 1 d D . . HW2B H 0.511(5) 0.635(7) 0.594(8) 0.063(16) Uiso 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Tl 0.03801(9) 0.03759(10) 0.05359(11) 0.00934(9) 0.01725(8) 0.00196(8) Zr 0.02057(15) 0.01885(16) 0.01826(14) -0.00289(12) 0.00830(13) -0.00107(13) N71 0.046(2) 0.042(2) 0.046(2) -0.0060(19) 0.024(2) -0.018(2) N72 0.049(3) 0.118(6) 0.063(3) -0.059(4) 0.011(3) -0.002(3) N73 0.048(3) 0.080(4) 0.089(4) 0.033(3) 0.020(3) -0.022(3) N1 0.0231(15) 0.0163(14) 0.0233(15) -0.0008(12) 0.0098(13) -0.0009(12) N2 0.0282(16) 0.0197(15) 0.0269(16) -0.0018(12) 0.0131(14) -0.0019(12) C11 0.035(2) 0.0173(17) 0.030(2) 0.0011(15) 0.0140(18) -0.0090(16) C12 0.0190(17) 0.0269(19) 0.0262(19) -0.0012(15) 0.0051(16) 0.0005(14) C13 0.034(2) 0.0222(18) 0.0246(18) -0.0012(15) 0.0148(17) 0.0013(16) C14 0.0306(19) 0.0192(18) 0.0330(19) 0.0012(15) 0.0214(17) 0.0005(14) C15 0.0234(15) 0.0240(18) 0.0228(15) 0.0025(17) 0.0102(14) 0.0077(18) C16 0.035(2) 0.0199(18) 0.036(2) -0.0074(16) 0.0230(19) -0.0024(15) C21 0.035(2) 0.0182(18) 0.037(2) -0.0020(16) 0.017(2) -0.0024(16) C22 0.023(2) 0.030(2) 0.034(2) -0.0047(15) 0.016(2) 0.0032(14) C23 0.042(2) 0.033(2) 0.0223(17) -0.0045(15) 0.0137(18) 0.0057(17) C24 0.031(2) 0.0225(18) 0.0227(18) -0.0037(14) 0.0094(17) -0.0082(15) C25 0.0224(18) 0.029(2) 0.0268(17) 0.0010(15) 0.0121(16) 0.0002(16) C26 0.037(2) 0.032(2) 0.0223(18) -0.0025(15) 0.0092(18) -0.0007(17) C70 0.0224(18) 0.034(2) 0.037(2) -0.0044(18) 0.0068(17) -0.0008(17) OW1 0.052(3) 0.052(3) 0.087(4) -0.003(3) 0.003(3) 0.019(2) OW2 0.0340(18) 0.038(2) 0.058(2) 0.0017(17) 0.0113(18) 0.0049(15) O14A 0.0426(16) 0.0241(18) 0.0387(15) 0.0027(13) 0.0197(13) 0.0036(13) O14B 0.0358(16) 0.0195(13) 0.0282(14) -0.0035(11) 0.0054(13) 0.0046(12) O15A 0.0365(17) 0.0330(18) 0.0378(17) 0.0054(14) 0.0075(15) 0.0091(14) O15B 0.0329(13) 0.0224(15) 0.0231(12) 0.0002(10) 0.0110(11) -0.0022(11) O16A 0.0469(19) 0.0425(19) 0.0449(18) -0.0071(15) 0.0357(17) -0.0027(16) O16B 0.0273(14) 0.0437(19) 0.0343(15) -0.0148(13) 0.0177(13) -0.0067(13) O24A 0.0383(18) 0.0268(16) 0.057(2) -0.0018(15) 0.0202(17) -0.0105(14) O24B 0.0311(15) 0.0288(15) 0.0429(17) -0.0113(13) 0.0218(14) -0.0124(12) O25A 0.0347(16) 0.0408(19) 0.058(2) 0.0012(17) 0.0260(16) -0.0033(15) O25B 0.0303(14) 0.0237(13) 0.0331(15) -0.0021(11) 0.0198(13) -0.0028(11) O26A 0.057(2) 0.057(3) 0.0227(15) -0.0099(16) -0.0014(16) 0.017(2) O26B 0.0368(16) 0.0321(16) 0.0204(13) -0.0058(11) 0.0039(13) 0.0107(13) 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 Tl O14A 2.750(3) 2_656 ? Zr O26B 2.130(3) . ? Zr O15B 2.133(3) . ? Zr O16B 2.145(3) . ? Zr O25B 2.148(3) . ? Zr O14B 2.177(3) . ? Zr O24B 2.187(3) . ? Zr N1 2.460(3) . ? Zr N2 2.470(4) . ? N71 C70 1.309(7) . ? N71 H71A 0.8600 . ? N71 H71B 0.8600 . ? N72 C70 1.322(7) . ? N72 H72A 0.8600 . ? N72 H72B 0.8600 . ? N73 C70 1.315(8) . ? N73 H73A 0.8600 . ? N73 H73B 0.8600 . ? N1 C11 1.466(5) . ? N1 C12 1.482(5) . ? N1 C13 1.497(6) . ? N2 C21 1.480(5) . ? N2 C22 1.492(5) . ? N2 C23 1.496(5) . ? C11 C14 1.506(6) . ? C11 H11A 0.98(6) . ? C11 H11B 1.11(7) . ? C12 C15 1.522(7) . ? C12 H12A 0.99(5) . ? C12 H12B 0.92(8) . ? C13 C16 1.512(6) . ? C13 H13A 1.00(6) . ? C13 H13B 0.89(6) . ? C14 O14A 1.243(5) . ? C14 O14B 1.283(5) . ? C15 O15A 1.215(5) . ? C15 O15B 1.303(5) . ? C16 O16A 1.226(6) . ? C16 O16B 1.280(5) . ? C21 C24 1.495(7) . ? C21 H21A 0.93(5) . ? C21 H21B 1.08(7) . ? C22 C25 1.510(7) . ? C22 H22A 0.96(6) . ? C22 H22B 1.11(4) . ? C23 C26 1.507(6) . ? C23 H23A 1.15(6) . ? C23 H23B 1.08(9) . ? C24 O24A 1.243(5) . ? C24 O24B 1.291(5) . ? C25 O25A 1.224(6) . ? C25 O25B 1.301(5) . ? C26 O26A 1.230(6) . ? C26 O26B 1.291(5) . ? OW1 HW1A 1.08(9) . ? OW1 HW1B 0.90(10) . ? OW2 HW2A 0.91(6) . ? OW2 HW2B 0.84(6) . ? O14A Tl 2.750(3) 2_646 ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 168344144