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Synthetic Control to Achieve Lanthanide(III)/Pyrimidine-4,6-dicarboxylate Compounds by Preventing Oxalate Formation: Structural, Magnetic, and Luminescent Properties

Authors:

Cepeda, Javier; Balda, Rolindes; Beobide, Garikoitz; Castillo, Oscar; Fernandez, Joaquin; Luque, Antonio; Perez-Yanez, Sonia ; Roman, Pascual

Journal:

Inorganic Chemistry 51 7875-7888 (2012)

DOI:

https://doi.org/10.1021/ic3009392

B-IncStrDB ID: 10262EwIKhI Entry date: 2015-02-19 Last revision: 2024-01-02

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1-Gd

Chemical data

Full Name: poly-{[tris(mu-pyrimidine-4,6-dicarboxylato)-k2N,O:k2N',O')- hexaacuadigadolinium(III)]tridecahydrate} [ Help ]

Formula moiety: C18 H30 Gd2 N6 O18, 13(H2 O) [ Help ]

Structural Formula: C18 H30 Gd2 N6 O18, 13(H2 O) [ Help ]

Structural Formula Sum: C18 H56 Gd2 N6 O31 [ Help ]

Formula weight: 1167.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: P21/c(0β0)s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,x2+1/2,-x3+1/2,x4+1/2
3 -x1,-x2,-x3,-x4
4 x1,-x2+1/2,x3+1/2,-x4+1/2

a: 22.577(6) Å [ Help ]

b: 11.905(2) Å [ Help ]

c: 14.423(6) Å [ Help ]

α: 90 ° [ Help ]

β: 91.35(3) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 3875.4(2) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Z: 4 [ Help ]

Cell measurement temperature: 100(2) K [ Help ]

Cell determination reflection Nb.: 208344 [ Help ]

θ(min) for cell determination: 2.77 ° [ Help ]

θ(max) for cell determination: 30.89 ° [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0 0.333333 0

μ: 3.506 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]

Minimum transmission factor: 0.645 [ Help ]

Maximum transmission factor: 0.77 [ Help ]

Refinement details

Total nb. of reflections: 35580 [ Help ]

Nb. of observed reflections: 17899 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Extinction method: none [ Help ]

Nb. of reflections: 35580 [ Help ]

Nb. of parameters: 863 [ Help ]

Number of constraints: 78 [ Help ]

R(all): 0.1504 [ Help ]

R(obs): 0.0871 [ Help ]

wR(all): 0.1206 [ Help ]

wR(obs): 0.1091 [ Help ]

S(all): 2.13 [ Help ]

S(obs): 2.73 [ Help ]

Δ/σ(max): 0.0264 [ Help ]

Δ/σ(mean): 0.0019 [ Help ]

Δρ(max): 7.16 e_Å-3 [ Help ]

Δρ(min): -5.46 e_Å-3 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
Gd1 Gd 0.58719(14) -0.03987(3) 0.74742(2) Uani 0.00899(9) 4 1 d ? ? ?
Gd2 Gd 0.913345(14) -0.03954(3) 0.74575(2) Uani 0.00875(9) 4 1 d ? ? ?
N11 N 0.4985(2) 0.0882(4) 0.8062(4) Uani 0.0109(15) 4 1 d ? ? ?
C12 C 0.4848(3) 0.1916(5) 0.7752(4) Uani 0.0119(18) 4 1 d ? ? ?
H12 H 0.506688 0.220762 0.724362 Uiso 0.0143 4 1 d ? ? ?
N13 N 0.4426(2) 0.2567(4) 0.8106(4) Uani 0.0113(15) 4 1 d ? ? ?
C14 C 0.4121(3) 0.2156(5) 0.8819(4) Uani 0.0101(17) 4 1 d ? ? ?
C15 C 0.4207(3) 0.1078(5) 0.9156(4) Uani 0.0117(18) 4 1 d ? ? ?
H15 H 0.397198 0.077183 0.963985 Uiso 0.0141 4 1 d ? ? ?
C16 C 0.4656(3) 0.0465(5) 0.8751(4) Uani 0.0105(17) 4 1 d ? ? ?
C17 C 0.4821(3) -0.0722(5) 0.9058(5) Uani 0.0124(18) 4 1 d ? ? ?
O171 O 0.52345(19) -0.1189(4) 0.8593(3) Uani 0.0123(13) 4 1 d ? ? ?
O172 O 0.4582(2) -0.1124(4) 0.9749(3) Uani 0.0128(13) 4 1 d ? ? ?
C18 C 0.368(3) 0.2945(6) 0.9255(5) Uani 0.019(2) 4 1 d ? ? ?
O181 O 0.3659(2) 0.3935(4) 0.8899(3) Uani 0.0156(14) 4 1 d ? ? ?
O182 O 0.3388(2) 0.263(4) 0.9926(4) Uani 0.0283(18) 4 1 d ? ? ?
N21 N 0.698(2) 0.0441(4) 0.7294(4) Uani 0.0106(15) 4 1 d ? ? ?
C22 C 0.7515(3) -0.003(5) 0.7425(4) Uani 0.0106(17) 4 1 d ? ? ?
H22 H 0.752355 -0.078884 0.764888 Uiso 0.0127 4 1 d ? ? ?
N23 N 0.8024(2) 0.0447(4) 0.7278(4) Uani 0.0121(15) 4 1 d ? ? ?
C24 C 0.8017(3) 0.1514(5) 0.6996(4) Uani 0.0121(18) 4 1 d ? ? ?
C25 C 0.7495(3) 0.2111(5) 0.6873(4) Uani 0.0146(19) 4 1 d ? ? ?
H25 H 0.749545 0.288977 0.670264 Uiso 0.0175 4 1 d ? ? ?
C26 C 0.6972(3) 0.1534(5) 0.7005(4) Uani 0.0116(18) 4 1 d ? ? ?
C27 C 0.6384(3) 0.2055(5) 0.685(5) Uani 0.0127(18) 4 1 d ? ? ?
O271 O 0.5955(19) 0.1386(4) 0.6823(3) Uani 0.0146(14) 4 1 d ? ? ?
O272 O 0.6353(2) 0.3093(4) 0.6757(4) Uani 0.0236(16) 4 1 d ? ? ?
C28 C 0.8617(3) 0.2057(5) 0.6824(5) Uani 0.0139(19) 4 1 d ? ? ?
O281 O 0.90522(19) 0.1388(4) 0.6792(3) Uani 0.0142(14) 4 1 d ? ? ?
O282 O 0.8639(2) 0.3097(4) 0.6725(4) Uani 0.0216(16) 4 1 d ? ? ?
N31 N 0.943(2) -0.2424(4) 0.6867(4) Uani 0.0105(15) 4 1 d ? ? ?
C32 C 0.9858(3) -0.3085(5) 0.7241(5) Uani 0.0141(19) 4 1 d ? ? ?
H32 H 1.00872 -0.279638 0.775572 Uiso 0.017 4 1 d ? ? ?
N33 N 0.9985(2) -0.4123(4) 0.6937(4) Uani 0.0127(16) 4 1 d ? ? ?
C34 C 0.9657(3) -0.4529(5) 0.624(4) Uani 0.0101(17) 4 1 d ? ? ?
C35 C 0.9218(3) -0.3911(5) 0.5806(5) Uani 0.015(19) 4 1 d ? ? ?
H35 H 0.898362 -0.420443 0.52977 Uiso 0.018 4 1 d ? ? ?
C36 C 0.9135(3) -0.2833(5) 0.6151(5) Uani 0.0128(18) 4 1 d ? ? ?
C37 C 0.8716(3) -0.2008(6) 0.5678(5) Uani 0.017(2) 4 1 d ? ? ?
O371 O 0.8682(2) -0.1044(4) 0.6056(3) Uani 0.0177(14) 4 1 d ? ? ?
O372 O 0.8456(2) -0.2332(4) 0.4981(4) Uani 0.0266(17) 4 1 d ? ? ?
C38 C 0.983(3) -0.5735(5) 0.5936(5) Uani 0.013(18) 4 1 d ? ? ?
O381 O 1.0228(19) -0.6197(4) 0.6413(3) Uani 0.0112(13) 4 1 d ? ? ?
O382 O 0.958(2) -0.6128(4) 0.5251(3) Uani 0.0128(13) 4 1 d ? ? ?
O1w O 0.6529(2) -0.172(4) 0.8225(3) Uani 0.0162(14) 4 1 d ? ? ?
O2w O 0.6184(2) 0.0553(4) 0.8883(3) Uani 0.0151(14) 4 1 d ? ? ?
O3w O 0.5064(2) -0.0255(4) 0.636(3) Uani 0.0194(15) 4 1 d ? ? ?
O4w O 0.8824(2) 0.056(4) 0.8858(3) Uani 0.0169(14) 4 1 d ? ? ?
O5w O 0.9967(2) -0.0273(4) 0.6369(3) Uani 0.0165(14) 4 1 d ? ? ?
O6w O 0.8482(2) -0.1731(4) 0.8197(3) Uani 0.0161(14) 4 1 d ? ? ?
O7w O 0.6964(4) -0.3685(6) 0.753(7) Uani 0.081(2) 4 1 d ? ? ?
O8w O 0.7874(4) 0.1105(9) 0.9755(7) Uani 0.114(3) 4 1 d ? ? ?
O8w' O 0.7026(4) 0.1204(9) 0.984(7) Uani 0.114(3) 4 1 d ? ? ?
O9w O 0.4744(3) -0.1607(4) 0.4963(4) Uani 0.0293(18) 4 1 d ? ? ?
O10w O 0.387(3) -0.0254(5) 0.696(5) Uani 0.043(2) 4 1 d ? ? ?
O11w O 0.3545(3) -0.0741(4) 0.5193(4) Uani 0.0323(19) 4 1 d ? ? ?
O12w O 1.1493(3) -0.075(5) 0.5238(4) Uani 0.0339(19) 4 1 d ? ? ?
O13w O 0.7505(2) -0.3939(4) 0.9381(4) Uani 0.033(19) 4 1 d ? ? ?
O14w O 0.8073(4) -0.3614(6) 0.7455(7) Uani 0.081(2) 4 1 d ? ? ?
O15w O 0.9774(3) -0.8402(4) 0.505(4) Uani 0.0267(17) 4 1 d ? ? ?
O16w O 0.8871(2) 0.4739(4) 0.7999(4) Uani 0.0267(18) 4 1 d ? ? ?
O17w O 1.2487(4) -0.1713(9) 0.5758(7) Uani 0.115(5) 4 1 d ? ? ?
O18w O 0.7578(4) -0.3976(6) 0.5862(7) Uani 0.081(2) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Gd1 Gd 0.01192(17) 0.00347(14) 0.01163(16) 0.0001(12) 0.00157(11) -0.00028(11)
Gd2 Gd 0.01136(16) 0.00372(14) 0.01106(16) -0.00036(12) -0.00237(11) 0.00003(11)
N11 N 0.015(3) 0.001(2) 0.017(3) 0(2) 0.001(2) 0(2)
C12 C 0.015(3) 0.003(3) 0.017(3) 0.004(3) 0.002(3) -0.001(2)
N13 N 0.013(3) 0.008(2) 0.013(3) 0.002(2) 0(2) 0(2)
C14 C 0.009(3) 0.006(3) 0.015(3) 0.001(2) 0.002(2) 0.002(2)
C15 C 0.014(3) 0.008(3) 0.014(3) 0.001(3) 0.003(3) 0(2)
C16 C 0.009(3) 0.006(3) 0.017(3) 0.004(2) -0.003(2) -0.001(2)
C17 C 0.016(3) 0.005(3) 0.016(3) -0.004(3) -0.001(3) -0.001(2)
O171 O 0.012(2) 0.007(2) 0.018(2) 0.0002(19) 0.0031(18) 0.0009(18)
O172 O 0.015(2) 0.007(2) 0.016(2) -0.0004(19) 0.002(19) 0.001(18)
C18 C 0.022(4) 0.009(3) 0.026(4) 0.007(3) 0.003(3) 0.001(3)
O181 O 0.018(2) 0.003(2) 0.027(3) 0.0019(19) 0.008(2) 0.005(19)
O182 O 0.034(3) 0.012(2) 0.039(3) 0.009(2) 0.026(3) 0.011(2)
N21 N 0.008(3) 0.006(2) 0.018(3) -0.002(2) -0.001(2) 0(2)
C22 C 0.01(3) 0.007(3) 0.015(3) 0.007(3) 0(2) 0.003(2)
N23 N 0.013(3) 0.008(2) 0.016(3) -0.002(2) 0(2) -0.001(2)
C24 C 0.017(3) 0.003(3) 0.016(3) -0.002(3) -0.006(3) 0(2)
C25 C 0.013(3) 0.008(3) 0.023(4) -0.004(3) -0.002(3) 0.003(3)
C26 C 0.007(3) 0.009(3) 0.018(3) -0.001(2) -0.004(2) 0(2)
C27 C 0.013(3) 0.003(3) 0.022(3) 0(3) 0.001(3) 0(2)
O271 O 0.006(2) 0.01(2) 0.028(3) -0.0002(19) 0.0019(19) 0.004(2)
O272 O 0.017(3) 0.006(2) 0.047(4) 0.002(2) -0.009(2) 0.003(2)
C28 C 0.01(3) 0.01(3) 0.022(4) -0.003(3) 0(3) 0.002(3)
O281 O 0.01(2) 0.007(2) 0.026(3) -0.0031(19) -0.0022(19) 0.0045(19)
O282 O 0.017(3) 0.011(2) 0.037(3) -0.003(2) 0.004(2) 0.003(2)
N31 N 0.013(3) 0.004(2) 0.015(3) -0.002(2) -0.001(2) 0.003(2)
C32 C 0.012(3) 0.012(3) 0.018(3) -0.003(3) -0.003(3) -0.001(3)
N33 N 0.012(3) 0.006(2) 0.02(3) 0(2) -0.001(2) -0.003(2)
C34 C 0.008(3) 0.006(3) 0.017(3) 0.002(2) -0.002(2) 0.001(2)
C35 C 0.014(3) 0.011(3) 0.02(4) 0.001(3) -0.009(3) -0.004(3)
C36 C 0.013(3) 0.011(3) 0.014(3) 0(3) -0.004(3) -0.002(3)
C37 C 0.012(3) 0.012(3) 0.027(4) 0.005(3) -0.007(3) -0.007(3)
O371 O 0.023(3) 0.007(2) 0.022(3) 0.003(2) -0.011(2) -0.006(2)
O372 O 0.032(3) 0.021(3) 0.026(3) 0.01(3) -0.02(2) -0.01(2)
C38 C 0.016(3) 0.007(3) 0.016(3) -0.002(3) 0.002(3) 0.003(2)
O381 O 0.012(2) 0.007(2) 0.015(2) 0.0044(19) -0.0049(18) 0.0017(18)
O382 O 0.019(2) 0.006(2) 0.013(2) -0.001(2) -0.0007(19) -0.0016(18)
O1w O 0.014(2) 0.011(2) 0.023(3) -0.002(2) 0(2) 0.005(2)
O2w O 0.021(3) 0.012(2) 0.013(2) -0.003(2) -0.0009(19) -0.005(18)
O3w O 0.023(3) 0.007(2) 0.028(3) 0.001(2) -0.008(2) -0.006(2)
O4w O 0.019(3) 0.013(2) 0.019(3) 0.004(2) -0.002(2) -0.0004(19)
O5w O 0.015(2) 0.01(2) 0.024(3) -0.001(2) 0.008(2) -0.001(2)
O6w O 0.017(2) 0.01(2) 0.021(3) -0.001(2) -0.004(2) 0.002(2)
O7w O 0.067(3) 0.043(3) 0.135(5) 0(3) -0.003(3) -0.007(3)
O8w O 0.082(5) 0.132(7) 0.127(6) -0.011(5) 0.006(4) -0.05(5)
O8w' O 0.082(5) 0.132(7) 0.127(6) -0.011(5) 0.006(4) -0.05(5)
O9w O 0.057(4) 0.01(2) 0.021(3) 0(3) -0.008(3) -0.001(2)
O10w O 0.03(3) 0.043(4) 0.054(4) -0.01(3) 0.002(3) -0.001(3)
O11w O 0.047(4) 0.018(3) 0.032(3) -0.004(3) 0.005(3) 0.003(3)
O12w O 0.048(4) 0.024(3) 0.029(3) 0.004(3) -0.003(3) 0.002(3)
O13w O 0.017(3) 0.027(3) 0.055(4) 0.004(3) -0.005(3) -0.02(3)
O14w O 0.067(3) 0.043(3) 0.135(5) 0(3) -0.003(3) -0.007(3)
O15w O 0.047(4) 0.007(2) 0.027(3) 0.001(2) 0.012(3) -0.001(2)
O16w O 0.022(3) 0.02(3) 0.039(4) -0.002(2) -0.002(2) 0.002(2)
O17w O 0.065(6) 0.143(9) 0.137(9) -0.031(7) -0.005(6) 0.076(8)
O18w O 0.067(3) 0.043(3) 0.135(5) 0(3) -0.003(3) -0.007(3)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Gd1x1 Gd1 x 1
Gd1y1 Gd1 y 1
Gd1z1 Gd1 z 1
Gd2x1 Gd2 x 1
Gd2y1 Gd2 y 1
Gd2z1 Gd2 z 1
N11x1 N11 x 1
N11y1 N11 y 1
N11z1 N11 z 1
C12x1 C12 x 1
C12y1 C12 y 1
C12z1 C12 z 1
N13x1 N13 x 1
N13y1 N13 y 1
N13z1 N13 z 1
C14x1 C14 x 1
C14y1 C14 y 1
C14z1 C14 z 1
C15x1 C15 x 1
C15y1 C15 y 1
C15z1 C15 z 1
C16x1 C16 x 1
C16y1 C16 y 1
C16z1 C16 z 1
C17x1 C17 x 1
C17y1 C17 y 1
C17z1 C17 z 1
O171x1 O171 x 1
O171y1 O171 y 1
O171z1 O171 z 1
O172x1 O172 x 1
O172y1 O172 y 1
O172z1 O172 z 1
C18x1 C18 x 1
C18y1 C18 y 1
C18z1 C18 z 1
O181x1 O181 x 1
O181y1 O181 y 1
O181z1 O181 z 1
O182x1 O182 x 1
O182y1 O182 y 1
O182z1 O182 z 1
N21x1 N21 x 1
N21y1 N21 y 1
N21z1 N21 z 1
C22x1 C22 x 1
C22y1 C22 y 1
C22z1 C22 z 1
N23x1 N23 x 1
N23y1 N23 y 1
N23z1 N23 z 1
C24x1 C24 x 1
C24y1 C24 y 1
C24z1 C24 z 1
C25x1 C25 x 1
C25y1 C25 y 1
C25z1 C25 z 1
C26x1 C26 x 1
C26y1 C26 y 1
C26z1 C26 z 1
C27x1 C27 x 1
C27y1 C27 y 1
C27z1 C27 z 1
O271x1 O271 x 1
O271y1 O271 y 1
O271z1 O271 z 1
O272x1 O272 x 1
O272y1 O272 y 1
O272z1 O272 z 1
C28x1 C28 x 1
C28y1 C28 y 1
C28z1 C28 z 1
O281x1 O281 x 1
O281y1 O281 y 1
O281z1 O281 z 1
O282x1 O282 x 1
O282y1 O282 y 1
O282z1 O282 z 1
N31x1 N31 x 1
N31y1 N31 y 1
N31z1 N31 z 1
C32x1 C32 x 1
C32y1 C32 y 1
C32z1 C32 z 1
N33x1 N33 x 1
N33y1 N33 y 1
N33z1 N33 z 1
C34x1 C34 x 1
C34y1 C34 y 1
C34z1 C34 z 1
C35x1 C35 x 1
C35y1 C35 y 1
C35z1 C35 z 1
C36x1 C36 x 1
C36y1 C36 y 1
C36z1 C36 z 1
C37x1 C37 x 1
C37y1 C37 y 1
C37z1 C37 z 1
O371x1 O371 x 1
O371y1 O371 y 1
O371z1 O371 z 1
O372x1 O372 x 1
O372y1 O372 y 1
O372z1 O372 z 1
C38x1 C38 x 1
C38y1 C38 y 1
C38z1 C38 z 1
O381x1 O381 x 1
O381y1 O381 y 1
O381z1 O381 z 1
O382x1 O382 x 1
O382y1 O382 y 1
O382z1 O382 z 1
O1wx1 O1w x 1
O1wy1 O1w y 1
O1wz1 O1w z 1
O2wx1 O2w x 1
O2wy1 O2w y 1
O2wz1 O2w z 1
O3wx1 O3w x 1
O3wy1 O3w y 1
O3wz1 O3w z 1
O4wx1 O4w x 1
O4wy1 O4w y 1
O4wz1 O4w z 1
O5wx1 O5w x 1
O5wy1 O5w y 1
O5wz1 O5w z 1
O6wx1 O6w x 1
O6wy1 O6w y 1
O6wz1 O6w z 1
O7wx1 O7w x 1
O7wy1 O7w y 1
O7wz1 O7w z 1
O8wx1 O8w x 1
O8wy1 O8w y 1
O8wz1 O8w z 1
O8w'x1 O8w' x 1
O8w'y1 O8w' y 1
O8w'z1 O8w' z 1
O9wx1 O9w x 1
O9wy1 O9w y 1
O9wz1 O9w z 1
O10wx1 O10w x 1
O10wy1 O10w y 1
O10wz1 O10w z 1
O11wx1 O11w x 1
O11wy1 O11w y 1
O11wz1 O11w z 1
O12wx1 O12w x 1
O12wy1 O12w y 1
O12wz1 O12w z 1
O13wx1 O13w x 1
O13wy1 O13w y 1
O13wz1 O13w z 1
O14wx1 O14w x 1
O14wy1 O14w y 1
O14wz1 O14w z 1
O15wx1 O15w x 1
O15wy1 O15w y 1
O15wz1 O15w z 1
O16wx1 O16w x 1
O16wy1 O16w y 1
O16wz1 O16w z 1
O17wx1 O17w x 1
O17wy1 O17w y 1
O17wz1 O17w z 1
O18wx1 O18w x 1
O18wy1 O18w y 1
O18wz1 O18w z 1
H12x1 H12 x 1
H12y1 H12 y 1
H12z1 H12 z 1
H15x1 H15 x 1
H15y1 H15 y 1
H15z1 H15 z 1
H22x1 H22 x 1
H22y1 H22 y 1
H22z1 H22 z 1
H25x1 H25 x 1
H25y1 H25 y 1
H25z1 H25 z 1
H32x1 H32 x 1
H32y1 H32 y 1
H32z1 H32 z 1
H35x1 H35 x 1
H35y1 H35 y 1
H35z1 H35 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Gd1x1 -0.00372(2) 0.005511(19)
Gd1y1 -0.00464(4) -0.0019(4)
Gd1z1 -0.00258(3) 0.0055(3)
Gd2x1 -0.001741(19) 0.006898(19)
Gd2y1 0.0036(4) 0.00122(4)
Gd2z1 0.00096(3) -0.00517(3)
N11x1 -0.0015(3) 0.0052(3)
N11y1 0.0031(6) -0.0036(6)
N11z1 0.0031(5) 0.0054(5)
C12x1 -0.0013(4) 0.0068(4)
C12y1 0.0058(7) -0.0011(7)
C12z1 0.0024(6) 0.0045(6)
N13x1 -0.001(3) 0.006(3)
N13y1 0.0052(6) 0(6)
N13z1 -0.0006(5) 0.0078(5)
C14x1 -0.0031(4) 0.0102(4)
C14y1 0.0029(8) 0.006(7)
C14z1 -0.0005(6) 0.0127(6)
C15x1 -0.0014(4) 0.0099(4)
C15y1 0.0071(7) 0.0056(7)
C15z1 0.0015(6) 0.0135(6)
C16x1 -0.0013(4) 0.0076(4)
C16y1 0.0045(7) 0(8)
C16z1 0.0019(7) 0.0084(6)
C17x1 -0.0011(4) 0.0072(4)
C17y1 -0.0007(8) -0.001(8)
C17z1 0.0021(7) 0.0064(7)
O171x1 -0.0037(3) 0.0065(3)
O171y1 -0.0015(5) -0.0024(5)
O171z1 -0.001(4) 0.0065(4)
O172x1 -0.0018(3) 0.0078(3)
O172y1 -0.0025(5) -0.0003(5)
O172z1 -0.0006(4) 0.0064(4)
C18x1 -0.0047(4) 0.0106(4)
C18y1 -0.0008(8) 0.0081(8)
C18z1 -0.0057(7) 0.0142(7)
O181x1 -0.0086(3) 0.0072(3)
O181y1 -0.0025(5) 0.0038(5)
O181z1 -0.0116(5) 0.0065(5)
O182x1 -0.0044(3) 0.0153(3)
O182y1 -0.0019(6) 0.0129(6)
O182z1 -0.0055(5) 0.0202(5)
N21x1 -0.0029(3) 0.0065(3)
N21y1 -0.005(6) -0.0026(6)
N21z1 -0.0023(5) 0.0026(5)
C22x1 -0.002(4) 0.0068(4)
C22y1 0.0015(8) -0.0012(8)
C22z1 -0.0015(6) -0.0008(6)
N23x1 -0.0038(3) 0.006(3)
N23y1 0.0015(6) 0.0007(7)
N23z1 -0.0008(5) -0.001(5)
C24x1 -0.0055(4) 0.0035(4)
C24y1 0.0003(7) 0.0036(7)
C24z1 -0.0012(6) -0.0012(7)
C25x1 -0.0068(4) 0.0017(4)
C25y1 -0.0022(8) -0.0021(8)
C25z1 -0.0026(7) 0.0007(7)
C26x1 -0.0039(4) 0.0038(4)
C26y1 -0.0025(8) -0.0036(8)
C26z1 -0.0025(7) 0.0029(7)
C27x1 -0.0062(4) 0.0021(4)
C27y1 -0.0059(8) -0.0054(8)
C27z1 -0.003(7) 0.0032(7)
O271x1 -0.0045(3) 0.0048(3)
O271y1 -0.0073(5) -0.0056(5)
O271z1 -0.0091(5) 0.0025(5)
O272x1 -0.0079(3) 0.0004(3)
O272y1 -0.0047(6) -0.0032(6)
O272z1 0.0012(5) 0.0082(5)
C28x1 -0.0055(4) 0.0035(4)
C28y1 0.0025(8) 0.0006(8)
C28z1 -0.0037(7) -0.0036(7)
O281x1 -0.0045(3) 0.0042(3)
O281y1 0.0048(5) 0.0073(5)
O281z1 0.0035(5) 0(5)
O282x1 -0.0068(3) 0(3)
O282y1 -0.0009(6) 0.0025(6)
O282z1 -0.0078(5) -0.0082(5)
N31x1 -0.0012(3) 0.0075(3)
N31y1 0.0019(6) 0.0058(6)
N31z1 -0.0006(5) -0.0076(5)
C32x1 -0.0008(4) 0.0079(4)
C32y1 0.0027(8) -0.0011(8)
C32z1 -0.0016(7) -0.0037(7)
N33x1 -0.0022(3) 0.0079(3)
N33y1 0.0016(6) 0.002(6)
N33z1 -0.0008(6) -0.0061(5)
C34x1 -0.0019(4) 0.0088(4)
C34y1 -0.0003(7) 0.0023(8)
C34z1 -0.003(7) -0.0072(6)
C35x1 -0.0011(4) 0.0083(4)
C35y1 0.0009(8) 0.0028(8)
C35z1 -0.0021(7) -0.0071(7)
C36x1 -0.0003(4) 0.0086(4)
C36y1 -0.001(8) 0.0023(8)
C36z1 -0.0012(6) -0.0098(6)
C37x1 -0.0017(4) 0.0097(4)
C37y1 0.0046(8) 0.006(8)
C37z1 -0.001(7) -0.0119(7)
O371x1 -0.0034(3) 0.0072(3)
O371y1 0.0042(5) 0.0046(5)
O371z1 0.0016(5) -0.0074(5)
O372x1 -0.0024(3) 0.0145(3)
O372y1 0.0069(6) 0.0118(6)
O372z1 -0.0011(5) -0.0172(5)
C38x1 -0.0007(4) 0.0082(4)
C38y1 0(8) -0.0012(8)
C38z1 -0.0032(7) -0.0056(7)
O381x1 -0.0019(3) 0.0077(3)
O381y1 -0.0031(5) 0.0022(5)
O381z1 0.0018(4) -0.0061(4)
O382x1 0.0004(3) 0.0071(3)
O382y1 -0.0008(5) -0.0017(5)
O382z1 -0.0016(4) -0.0066(4)
O1wx1 -0.0008(3) 0.0063(3)
O1wy1 -0.008(5) 0.0033(5)
O1wz1 -0.0076(5) 0.007(5)
O2wx1 -0.0008(3) 0.006(3)
O2wy1 -0.0061(5) 0.0004(5)
O2wz1 -0.0073(4) 0.0038(4)
O3wx1 -0.0106(3) 0.0046(3)
O3wy1 -0.0065(5) -0.0027(5)
O3wz1 0.0052(5) 0.0049(5)
O4wx1 -0.0032(3) 0.0073(3)
O4wy1 0.0018(6) 0.002(6)
O4wz1 -0.0003(5) -0.0038(5)
O5wx1 -0.0051(3) 0.0056(3)
O5wy1 -0.0009(6) 0.0083(5)
O5wz1 0.0001(5) -0.0083(5)
O6wx1 0.001(3) 0.0092(3)
O6wy1 0.0066(5) -0.0008(5)
O6wz1 0.0035(5) -0.0084(5)
O7wx1 0.0058(5) 0.0111(5)
O7wy1 -0.0131(9) -0.0104(9)
O7wz1 0.0021(9) 0.0376(9)
O8wx1 -0.014(6) 0.0187(6)
O8wy1 0.0269(13) -0.0079(13)
O8wz1 -0.0436(10) 0.0407(10)
O8w'x1 -0.0042(6) 0.008(8)
O8w'y1 -0.1006(13) 0.0088(13)
O8w'z1 0.071(10) -0.003(10)
O9wx1 0.0038(4) 0.0007(4)
O9wy1 -0.0038(6) 0.0012(6)
O9wz1 -0.0033(5) 0.0089(5)
O10wx1 -0.0013(4) 0.0032(4)
O10wy1 0.001(8) 0.0073(8)
O10wz1 0.0082(6) 0.0075(6)
O11wx1 0.0034(4) 0.0059(4)
O11wy1 -0.0145(6) 0.0027(6)
O11wz1 0.0071(5) 0.0048(5)
O12wx1 0.0067(4) 0.0137(4)
O12wy1 0.0009(7) -0.0005(7)
O12wz1 -0.0024(5) -0.0095(5)
O13wx1 0.0057(3) 0.0052(3)
O13wy1 0.0119(7) -0.0015(7)
O13wz1 -0.0106(6) -0.0021(6)
O14wx1 -0.0068(5) 0.0085(5)
O14wy1 0.0005(9) 0.0139(9)
O14wz1 0.0133(9) -0.036(9)
O15wx1 0.0042(3) -0.0013(3)
O15wy1 -0.0026(6) 0.0033(6)
O15wz1 0.0037(5) -0.008(5)
O16wx1 -0.0002(3) 0.0052(3)
O16wy1 0.0022(6) 0.0083(6)
O16wz1 -0.0062(5) -0.0159(5)
O17wx1 -0.0031(5) 0.0038(5)
O17wy1 -0.0063(13) 0.0222(13)
O17wz1 -0.013(10) 0.0051(10)
O18wx1 -0.0132(5) 0.0017(5)
O18wy1 -0.0309(9) 0.0364(9)
O18wz1 0.0014(9) 0.0102(9)
H12x1 -0.0006 0.0069
H12y1 0.006 -0.0009
H12z1 0.0034 0.0048
H15x1 -0.0004 0.0117
H15y1 0.0089 0.008
H15z1 0.0034 0.0166
H22x1 0.0004 0.0075
H22y1 0.0017 -0.0026
H22z1 -0.0009 -0.0034
H25x1 -0.0075 -0.0013
H25y1 -0.0022 -0.0026
H25z1 -0.0037 -0.0004
H32x1 0.0005 0.0065
H32y1 0.0038 -0.0047
H32z1 -0.0035 -0.0009
H35x1 -0.0012 0.0079
H35y1 0.0022 0.002
H35z1 -0.0023 -0.0061

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Gd1U111 Gd1 U11 1
Gd1U122 Gd1 U22 1
Gd1U133 Gd1 U33 1
Gd1U112 Gd1 U12 1
Gd1U113 Gd1 U13 1
Gd1U123 Gd1 U23 1
Gd2U111 Gd2 U11 1
Gd2U122 Gd2 U22 1
Gd2U133 Gd2 U33 1
Gd2U112 Gd2 U12 1
Gd2U113 Gd2 U13 1
Gd2U123 Gd2 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Gd1U111 -0.0021(2) 0.0009(2)
Gd1U122 0.0004(2) 0.0007(2)
Gd1U133 -0.0039(3) 0.0024(2)
Gd1U112 0.00175(17) 0.00077(17)
Gd1U113 -0.00416(19) 0.00172(16)
Gd1U123 0.00066(16) 0.00045(17)
Gd2U111 0.002(2) -0.0002(2)
Gd2U122 0.0004(2) -0.0003(2)
Gd2U133 -0.0005(2) 0.0023(2)
Gd2U112 -0.00232(17) -0.00016(18)
Gd2U113 0.00003(18) -0.00272(17)
Gd2U123 0.00143(16) 0.00091(17)