Open with JSmol

Tuning structural modulation and magnetic properties in metal-organic coordination polymers [CH3NH3]CoxNi1-x(HCOO)3

Authors:

Geers, Madelaine; Fabelo, Oscar; Cliffe, Matthew J.; Canadillas-Delgado, Laura

Journal:

IUCrJ 11 910-920 (2024)

DOI:

https://doi.org/10.1107/S2052252524008583

B-IncStrDB ID: 4YKOEFilc1S Entry date: 2024-05-08 Last revision: 2024-12-05

Download CIF
Open in JSmol

I

Chemical data

Full Name: ? [ Help ]

Structural Formula Sum: C4 H9 Co0.526 N1 Ni0.474 O6 [ Help ]

Formula weight: 225.9 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(00γ)0s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 8.2003(2) Å [ Help ]

b: 11.5737(3) Å [ Help ]

c: 8.1133(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 770.02(3) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.000000 0.124900

Z: 4 [ Help ]

Cell determination reflection Nb.: 1851 [ Help ]

θ(min) for cell determination: 3.35 ° [ Help ]

θ(max) for cell determination: 62.11 ° [ Help ]

Cell measurement temperature: 30 K [ Help ]

μ: 0.011 mm-1 [ Help ]

Absorption correction remarks: absorption corretion of the environment done through d19abscan program from ILL [ Help ]

Refinement details

Total nb. of reflections: 3346 [ Help ]

Nb. of observed reflections: 2475 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.1189 [ Help ]

wR(obs): 0.1899 [ Help ]

R(all): 0.1315 [ Help ]

wR(all): 0.2034 [ Help ]

S(all): 1.7751 [ Help ]

S(obs): 1.9495 [ Help ]

Nb. of reflections: 3346 [ Help ]

Nb. of parameters: 449 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 21 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: calc w=1/[σ2(Fo)+(0.1P)2+0.0000P] where P=Fo [ Help ]

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0033 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 3.28 e_Å-3 [ Help ]

Δρ(min): -2.26 e_Å-3 [ Help ]

Extinction method: none [ 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
Co1 Co 0.5 0.5 1 Uani 0.0180(8) 4 0.526 d . . .
Ni1 Ni 0.5 0.5 1 Uani 0.0180(8) 4 0.474 d . . .
N1 N 0.58510(19) 0.75 0.5297(2) Uani 0.0221(7) 4 1 d . . .
C1 C 0.4116(3) 0.75 0.4757(3) Uani 0.0249(9) 4 1 d . . .
C2 C 0.27916(18) 0.47074(13) 0.72141(18) Uani 0.0206(6) 8 1 d . . .
C3 C 0.5092(3) 0.75 0.9450(2) Uani 0.0203(8) 4 1 d . . .
O1 O 0.40336(19) 0.42959(14) 0.7869(2) Uani 0.0214(7) 8 1 d . . .
O2 O 0.22658(19) 0.44111(13) 0.58160(19) Uani 0.0206(6) 8 1 d . . .
O3 O 0.5241(2) 0.65502(14) 0.87315(17) Uani 0.0206(6) 8 1 d . . .
H1 H 0.5888(6) 0.75 0.6564(6) Uani 0.0404(17) 4 1 d . . .
H2 H 0.6461(4) 0.8213(3) 0.4870(4) Uani 0.0344(11) 8 1 d . . .
H3 H 0.4083(7) 0.75 0.3413(6) Uani 0.0496(19) 4 1 d . . .
H4 H 0.3522(4) 0.8249(3) 0.5205(5) Uani 0.0494(14) 8 1 d . . .
H5 H 0.2090(5) 0.5360(3) 0.7878(4) Uani 0.0432(13) 8 1 d . . .
H6 H 0.4838(8) 0.75 1.0782(7) Uani 0.0420(18) 4 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Co1 Co 0.0175(13) 0.0241(15) 0.0122(12) -0.0003(6) -0.0006(8) 0.0011(6)
Ni1 Ni 0.0175(13) 0.0241(15) 0.0122(12) -0.0003(6) -0.0006(8) 0.0011(6)
N1 N 0.0214(11) 0.0280(12) 0.0169(12) 0 -0.0012(6) 0
C1 C 0.0184(14) 0.0360(16) 0.0203(15) 0 -0.0013(8) 0
C2 C 0.0184(10) 0.0286(11) 0.0148(10) 0.0019(5) -0.0022(5) -0.0005(5)
C3 C 0.0185(13) 0.0267(14) 0.0156(15) 0 0.0019(8) 0
O1 O 0.0183(11) 0.0312(12) 0.0148(11) 0.0022(5) -0.0016(5) -0.0015(5)
O2 O 0.0161(11) 0.0291(12) 0.0165(11) 0.0015(5) -0.0020(6) -0.0007(5)
O3 O 0.0227(11) 0.0252(11) 0.0140(10) -0.0002(5) 0.0005(6) -0.0012(5)
H1 H 0.032(3) 0.072(3) 0.017(3) 0 -0.0019(16) 0
H2 H 0.0289(19) 0.046(2) 0.0287(16) -0.0048(13) 0.0010(12) 0.0022(13)
H3 H 0.042(3) 0.084(4) 0.023(3) 0 0.002(2) 0
H4 H 0.032(2) 0.061(3) 0.055(2) 0.0093(17) 0.0007(16) -0.0077(17)
H5 H 0.042(2) 0.053(2) 0.035(2) 0.0178(15) -0.0080(15) -0.0103(15)
H6 H 0.065(4) 0.037(3) 0.023(3) 0 0.003(2) 0

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

Wave vector code q_1
1 1
2 2

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

Modulation code Atom site label Displacement axis Wave vector code
Co1x1 Co1 x 1
Co1y1 Co1 y 1
Co1z1 Co1 z 1
Ni1x1 Ni1 x 1
Ni1y1 Ni1 y 1
Ni1z1 Ni1 z 1
N1x1 N1 x 1
N1y1 N1 y 1
N1z1 N1 z 1
N1x2 N1 x 2
N1y2 N1 y 2
N1z2 N1 z 2
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C1x2 C1 x 2
C1y2 C1 y 2
C1z2 C1 z 2
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
H1x1 H1 x 1
H1y1 H1 y 1
H1z1 H1 z 1
H1x2 H1 x 2
H1y2 H1 y 2
H1z2 H1 z 2
H2x1 H2 x 1
H2y1 H2 y 1
H2z1 H2 z 1
H2x2 H2 x 2
H2y2 H2 y 2
H2z2 H2 z 2
H3x1 H3 x 1
H3y1 H3 y 1
H3z1 H3 z 1
H3x2 H3 x 2
H3y2 H3 y 2
H3z2 H3 z 2
H4x1 H4 x 1
H4y1 H4 y 1
H4z1 H4 z 1
H4x2 H4 x 2
H4y2 H4 y 2
H4z2 H4 z 2
H5x1 H5 x 1
H5y1 H5 y 1
H5z1 H5 z 1
H6x1 H6 x 1
H6y1 H6 y 1
H6z1 H6 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1x1 0 -0.00283(19)
Co1y1 0 -0.0322(2)
Co1z1 0 0.00020(19)
Ni1x1 0 -0.00283(19)
Ni1y1 0 -0.0322(2)
Ni1z1 0 0.00020(19)
N1x1 0 0
N1y1 -0.00792(17) -0.03087(19)
N1z1 0 0
N1x2 0.00041(18) -0.00043(18)
N1y2 0 0
N1z2 -0.00081(16) 0.00088(16)
C1x1 0 0
C1y1 -0.0021(2) -0.0307(3)
C1z1 0 0
C1x2 -0.0010(2) -0.0016(2)
C1y2 0 0
C1z2 0.0010(2) 0.0002(2)
C2x1 -0.00033(14) -0.00209(15)
C2y1 0.00172(13) -0.03082(17)
C2z1 0.00165(13) -0.00007(13)
C3x1 0 0
C3y1 0.0011(2) -0.0317(2)
C3z1 0 0
O1x1 0.00330(16) -0.00244(17)
O1y1 0.00411(16) -0.03153(18)
O1z1 0.00046(15) -0.00073(15)
O2x1 -0.00057(15) -0.00228(16)
O2y1 0.00149(16) -0.03127(18)
O2z1 0.00372(16) 0.00028(15)
O3x1 0.00377(18) -0.00146(19)
O3y1 0.00272(16) -0.03184(19)
O3z1 -0.00006(16) -0.00069(17)
O3x2 -0.00008(17) 0.00016(17)
O3y2 -0.00032(16) -0.00078(16)
O3z2 0.00007(16) 0.00000(17)
H1x1 0 0
H1y1 -0.0172(5) -0.0268(6)
H1z1 0 0
H1x2 0.0004(5) 0.0020(5)
H1y2 0 0
H1z2 0.0003(4) -0.0004(4)
H2x1 0.0014(4) 0.0006(4)
H2y1 -0.0041(3) -0.0309(4)
H2z1 0.0052(4) -0.0003(4)
H2x2 0.0035(3) -0.0035(3)
H2y2 -0.0016(3) 0.0005(3)
H2z2 0.0001(3) 0.0007(3)
H3x1 0 0
H3y1 0.0111(6) -0.0294(6)
H3z1 0 0
H3x2 -0.0002(5) 0.0003(5)
H3y2 0 0
H3z2 -0.0013(4) -0.0011(4)
H4x1 0.0006(4) -0.0005(4)
H4y1 -0.0072(4) -0.0290(4)
H4z1 0.0099(5) -0.0021(5)
H4x2 -0.0008(4) -0.0005(4)
H4y2 -0.0011(3) -0.0007(3)
H4z2 0.0049(4) 0.0019(4)
H5x1 -0.0037(3) -0.0019(4)
H5y1 -0.0020(3) -0.0286(4)
H5z1 0.0015(3) -0.0005(3)
H6x1 0 0
H6y1 -0.0036(5) -0.0304(5)
H6z1 0 0

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Co1U111 Co1 U11 1
Co1U221 Co1 U22 1
Co1U331 Co1 U33 1
Co1U121 Co1 U12 1
Co1U131 Co1 U13 1
Co1U231 Co1 U23 1
Co1U112 Co1 U11 2
Co1U222 Co1 U22 2
Co1U332 Co1 U33 2
Co1U122 Co1 U12 2
Co1U132 Co1 U13 2
Co1U232 Co1 U23 2
Ni1U111 Ni1 U11 1
Ni1U221 Ni1 U22 1
Ni1U331 Ni1 U33 1
Ni1U121 Ni1 U12 1
Ni1U131 Ni1 U13 1
Ni1U231 Ni1 U23 1
Ni1U112 Ni1 U11 2
Ni1U222 Ni1 U22 2
Ni1U332 Ni1 U33 2
Ni1U122 Ni1 U12 2
Ni1U132 Ni1 U13 2
Ni1U232 Ni1 U23 2
N1U111 N1 U11 1
N1U221 N1 U22 1
N1U331 N1 U33 1
N1U121 N1 U12 1
N1U131 N1 U13 1
N1U231 N1 U23 1
N1U112 N1 U11 2
N1U222 N1 U22 2
N1U332 N1 U33 2
N1U122 N1 U12 2
N1U132 N1 U13 2
N1U232 N1 U23 2
C1U111 C1 U11 1
C1U221 C1 U22 1
C1U331 C1 U33 1
C1U121 C1 U12 1
C1U131 C1 U13 1
C1U231 C1 U23 1
C1U112 C1 U11 2
C1U222 C1 U22 2
C1U332 C1 U33 2
C1U122 C1 U12 2
C1U132 C1 U13 2
C1U232 C1 U23 2
C2U111 C2 U11 1
C2U221 C2 U22 1
C2U331 C2 U33 1
C2U121 C2 U12 1
C2U131 C2 U13 1
C2U231 C2 U23 1
C2U112 C2 U11 2
C2U222 C2 U22 2
C2U332 C2 U33 2
C2U122 C2 U12 2
C2U132 C2 U13 2
C2U232 C2 U23 2
C3U111 C3 U11 1
C3U221 C3 U22 1
C3U331 C3 U33 1
C3U121 C3 U12 1
C3U131 C3 U13 1
C3U231 C3 U23 1
C3U112 C3 U11 2
C3U222 C3 U22 2
C3U332 C3 U33 2
C3U122 C3 U12 2
C3U132 C3 U13 2
C3U232 C3 U23 2
O1U111 O1 U11 1
O1U221 O1 U22 1
O1U331 O1 U33 1
O1U121 O1 U12 1
O1U131 O1 U13 1
O1U231 O1 U23 1
O1U112 O1 U11 2
O1U222 O1 U22 2
O1U332 O1 U33 2
O1U122 O1 U12 2
O1U132 O1 U13 2
O1U232 O1 U23 2
O2U111 O2 U11 1
O2U221 O2 U22 1
O2U331 O2 U33 1
O2U121 O2 U12 1
O2U131 O2 U13 1
O2U231 O2 U23 1
O2U112 O2 U11 2
O2U222 O2 U22 2
O2U332 O2 U33 2
O2U122 O2 U12 2
O2U132 O2 U13 2
O2U232 O2 U23 2
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 U23 1
O3U112 O3 U11 2
O3U222 O3 U22 2
O3U332 O3 U33 2
O3U122 O3 U12 2
O3U132 O3 U13 2
O3U232 O3 U23 2
H1U111 H1 U11 1
H1U221 H1 U22 1
H1U331 H1 U33 1
H1U121 H1 U12 1
H1U131 H1 U13 1
H1U231 H1 U23 1
H1U112 H1 U11 2
H1U222 H1 U22 2
H1U332 H1 U33 2
H1U122 H1 U12 2
H1U132 H1 U13 2
H1U232 H1 U23 2
H2U111 H2 U11 1
H2U221 H2 U22 1
H2U331 H2 U33 1
H2U121 H2 U12 1
H2U131 H2 U13 1
H2U231 H2 U23 1
H2U112 H2 U11 2
H2U222 H2 U22 2
H2U332 H2 U33 2
H2U122 H2 U12 2
H2U132 H2 U13 2
H2U232 H2 U23 2
H3U111 H3 U11 1
H3U221 H3 U22 1
H3U331 H3 U33 1
H3U121 H3 U12 1
H3U131 H3 U13 1
H3U231 H3 U23 1
H3U112 H3 U11 2
H3U222 H3 U22 2
H3U332 H3 U33 2
H3U122 H3 U12 2
H3U132 H3 U13 2
H3U232 H3 U23 2
H4U111 H4 U11 1
H4U221 H4 U22 1
H4U331 H4 U33 1
H4U121 H4 U12 1
H4U131 H4 U13 1
H4U231 H4 U23 1
H4U112 H4 U11 2
H4U222 H4 U22 2
H4U332 H4 U33 2
H4U122 H4 U12 2
H4U132 H4 U13 2
H4U232 H4 U23 2
H5U111 H5 U11 1
H5U221 H5 U22 1
H5U331 H5 U33 1
H5U121 H5 U12 1
H5U131 H5 U13 1
H5U231 H5 U23 1
H5U112 H5 U11 2
H5U222 H5 U22 2
H5U332 H5 U33 2
H5U122 H5 U12 2
H5U132 H5 U13 2
H5U232 H5 U23 2
H6U111 H6 U11 1
H6U221 H6 U22 1
H6U331 H6 U33 1
H6U121 H6 U12 1
H6U131 H6 U13 1
H6U231 H6 U23 1
H6U112 H6 U11 2
H6U222 H6 U22 2
H6U332 H6 U33 2
H6U122 H6 U12 2
H6U132 H6 U13 2
H6U232 H6 U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1U111 0.0007(8) 0
Co1U221 -0.0011(13) 0
Co1U331 -0.0008(7) 0
Co1U121 0.0019(8) 0
Co1U131 -0.0020(6) 0
Co1U231 0.0003(9) 0
Co1U112 0.0015(9) 0
Co1U222 0.0034(17) 0
Co1U332 0.0003(7) 0
Co1U122 -0.0011(8) 0
Co1U132 0.0003(6) 0
Co1U232 -0.0013(8) 0
Ni1U111 0.0007(8) 0
Ni1U221 -0.0011(13) 0
Ni1U331 -0.0008(7) 0
Ni1U121 0.0019(8) 0
Ni1U131 -0.0020(6) 0
Ni1U231 0.0003(9) 0
Ni1U112 0.0015(9) 0
Ni1U222 0.0034(17) 0
Ni1U332 0.0003(7) 0
Ni1U122 -0.0011(8) 0
Ni1U132 0.0003(6) 0
Ni1U232 -0.0013(8) 0
N1U111 0 0
N1U221 0 0
N1U331 0 0
N1U121 -0.0014(8) -0.0020(8)
N1U131 0 0
N1U231 0.0005(7) 0.0006(7)
N1U112 0.0031(7) -0.0011(7)
N1U222 -0.0021(12) 0.0003(12)
N1U332 0.0015(7) -0.0012(7)
N1U122 0 0
N1U132 -0.0007(5) -0.0019(5)
N1U232 0 0
C1U111 0 0
C1U221 0 0
C1U331 0 0
C1U121 0.0044(11) -0.0002(11)
C1U131 0 0
C1U231 0.0008(11) 0.0002(10)
C1U112 0.0058(9) -0.0001(9)
C1U222 0.0007(18) 0.0003(17)
C1U332 -0.0009(9) -0.0015(9)
C1U122 0 0
C1U132 -0.0012(7) -0.0002(7)
C1U232 0 0
C2U111 -0.0013(6) -0.0007(6)
C2U221 0.0012(9) 0.0024(9)
C2U331 -0.0001(5) -0.0014(5)
C2U121 0.0000(6) 0.0004(6)
C2U131 -0.0013(4) -0.0002(4)
C2U231 -0.0002(7) -0.0006(6)
C2U112 0.0020(6) -0.0004(6)
C2U222 0.0036(11) 0.0018(9)
C2U332 -0.0003(5) -0.0005(5)
C2U122 -0.0010(6) -0.0004(6)
C2U132 -0.0002(5) -0.0004(4)
C2U232 -0.0001(6) 0.0002(6)
C3U111 0 0
C3U221 0 0
C3U331 0 0
C3U121 -0.0018(8) 0.0014(8)
C3U131 0 0
C3U231 0.0020(10) -0.0036(8)
C3U112 0.0058(9) -0.0001(9)
C3U222 0.0007(18) 0.0003(17)
C3U332 -0.0009(9) -0.0015(9)
C3U122 0 0
C3U132 -0.0012(7) -0.0002(7)
C3U232 0 0
O1U111 -0.0010(6) -0.0027(7)
O1U221 0.0041(10) 0.0033(9)
O1U331 -0.0012(5) 0.0000(6)
O1U121 0.0010(7) -0.0001(7)
O1U131 -0.0006(5) -0.0017(5)
O1U231 0.0007(8) 0.0009(6)
O1U112 0.0020(6) -0.0004(6)
O1U222 0.0036(11) 0.0018(9)
O1U332 -0.0003(5) -0.0005(5)
O1U122 -0.0010(6) -0.0004(6)
O1U132 -0.0002(5) -0.0004(4)
O1U232 -0.0001(6) 0.0002(6)
O2U111 -0.0008(6) 0.0008(6)
O2U221 0.0019(10) -0.0020(8)
O2U331 0.0001(5) 0.0030(6)
O2U121 0.0019(6) -0.0009(6)
O2U131 -0.0018(5) 0.0002(5)
O2U231 -0.0016(7) -0.0010(6)
O2U112 0.0018(7) 0.0000(6)
O2U222 0.0052(13) 0.0017(11)
O2U332 -0.0010(6) 0.0013(6)
O2U122 -0.0011(6) 0.0000(6)
O2U132 0.0000(5) -0.0007(5)
O2U232 0.0007(6) 0.0005(7)
O3U111 -0.0003(7) 0.0003(7)
O3U221 0.0011(11) 0.0017(11)
O3U331 0.0021(6) 0.0021(6)
O3U121 -0.0005(6) -0.0002(7)
O3U131 0.0004(5) -0.0004(5)
O3U231 0.0001(8) 0.0003(6)
O3U112 0.0016(7) 0.0005(7)
O3U222 0.0005(12) 0.0037(11)
O3U332 0.0019(6) 0.0004(6)
O3U122 0.0000(7) 0.0022(7)
O3U132 0.0000(5) -0.0001(5)
O3U232 0.0009(6) 0.0017(7)
H1U111 0 0
H1U221 0 0
H1U331 0 0
H1U121 -0.002(2) -0.002(2)
H1U131 0 0
H1U231 -0.001(2) 0.006(2)
H1U112 0.0067(19) -0.0022(19)
H1U222 -0.015(4) -0.009(4)
H1U332 0.0047(18) 0.0035(18)
H1U122 0 0
H1U132 -0.0003(13) -0.0006(13)
H1U232 0 0
H2U111 0.0008(12) -0.0008(16)
H2U221 -0.001(2) -0.0050(17)
H2U331 0.0030(14) 0.0020(14)
H2U121 -0.0033(16) -0.0010(16)
H2U131 0.0037(11) 0.0029(12)
H2U231 0.0003(15) 0.0048(14)
H2U112 -0.0026(14) 0.0045(13)
H2U222 0.017(3) -0.008(3)
H2U332 -0.0019(12) 0.0019(13)
H2U122 -0.0009(14) 0.0011(14)
H2U132 0.0005(11) -0.0014(11)
H2U232 -0.0013(14) 0.0011(13)
H3U111 0 0
H3U221 0 0
H3U331 0 0
H3U121 0.003(3) -0.007(2)
H3U131 0 0
H3U231 0.006(2) 0.000(2)
H3U112 0.005(2) 0.001(2)
H3U222 0.008(5) 0.015(5)
H3U332 -0.0045(19) -0.0001(18)
H3U122 0 0
H3U132 -0.0030(15) 0.0011(15)
H3U232 0 0
H4U111 0.0035(14) 0.0003(18)
H4U221 0.003(3) 0.003(2)
H4U331 0.004(2) 0.000(2)
H4U121 0.0031(18) -0.0003(18)
H4U131 0.0013(15) -0.0026(15)
H4U231 -0.011(2) 0.004(2)
H4U112 0.0017(15) 0.0022(15)
H4U222 0.007(3) -0.015(3)
H4U332 0.0014(18) 0.0071(18)
H4U122 -0.0027(16) -0.0028(16)
H4U132 0.0044(14) -0.0049(14)
H4U232 0.0021(18) 0.0056(18)
H5U111 0.0008(15) -0.0005(16)
H5U221 0.003(2) -0.002(2)
H5U331 -0.0003(12) 0.0002(13)
H5U121 -0.0014(15) -0.0016(16)
H5U131 -0.0003(11) -0.0006(11)
H5U231 -0.0058(18) -0.0016(14)
H5U112 -0.0010(15) 0.0018(15)
H5U222 -0.001(3) -0.007(2)
H5U332 -0.0003(13) 0.0036(13)
H5U122 -0.0016(16) -0.0030(16)
H5U132 0.0001(12) -0.0004(12)
H5U232 0.0022(15) 0.0030(15)
H6U111 0 0
H6U221 0 0
H6U331 0 0
H6U121 0.000(2) 0.005(2)
H6U131 0 0
H6U231 0.0006(19) 0.002(2)
H6U112 0.0017(15) 0.0022(15)
H6U222 0.007(3) -0.015(3)
H6U332 0.0014(18) 0.0071(18)
H6U122 -0.0027(16) -0.0028(16)
H6U132 0.0044(14) -0.0049(14)
H6U232 0.0021(18) 0.0056(18)