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The role of hydrogen bonding in the incommensurate modulation of myo-inositol camphor ketal

Authors:

Savic, Viktor; Eder, Felix; Gob, Christian; Mihovilovic, Marko D.; Stanetty, Christian; Stoger, Berthold

Journal:

Acta Crystallographica Section B 77 83-92 (2021)

DOI:

https://doi.org/10.1107/S2052520620015929

B-IncStrDB ID: 16922EDe7cQ Entry date: 2022-01-10 Last revision: 2024-01-02

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I

Chemical data

Common Name: myo-inositol-2,3-D-camphor ketal [ Help ]

Formula moiety: C16 H26 O6 [ Help ]

Structural Formula Sum: C16 H26 O6 [ Help ]

Formula weight: 314.4 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2(0β1/2)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 12.5887(7) Å [ Help ]

b: 6.9000(2) Å [ Help ]

c: 18.2523(7) Å [ Help ]

α: 90 ° [ Help ]

β: 107.227(5) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1514.31(12) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.1486(3) 0.500000

Z: 4 [ Help ]

Cell determination reflection Nb.: 4238 [ Help ]

θ(min) for cell determination: 7.03 ° [ Help ]

θ(max) for cell determination: 67.06 ° [ Help ]

Cell measurement temperature: 100.00(11) K [ Help ]

μ: 0.866 mm-1 [ Help ]

Absorption correction type: gaussian [ Help ]

Absorption correction remarks: CrysAlisPro 1.171.41.53a (Rigaku Oxford Diffraction, 2020) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.648 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 17754 [ Help ]

Nb. of observed reflections: 11476 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0444 [ Help ]

wR(obs): 0.1383 [ Help ]

R(all): 0.0535 [ Help ]

wR(all): 0.1429 [ Help ]

S(all): 2.09 [ Help ]

S(obs): 2.56 [ Help ]

Nb. of reflections: 17754 [ Help ]

Nb. of parameters: 1123 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 645 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0334 [ Help ]

Δ/σ(mean): 0.0012 [ Help ]

Δρ(max): 0.28 e_Å-3 [ Help ]

Δρ(min): -0.27 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 3700(500) [ Help ]

Absolute structure remarks: 8268 of Friedel pairs used in the refinement [ 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
O1 O 0.15947(5) 0.25240(9) 0.26678(4) Uani 0.01891(19) 4 1 d . . .
O2 O 0.30704(5) 0.05026(9) 0.31509(4) Uani 0.02056(19) 4 1 d . . .
O3 O 0.23744(5) -0.22642(10) 0.41682(4) Uani 0.02896(19) 4 1 d . . .
O4 O 0.02583(6) -0.14858(9) 0.43017(4) Uani 0.0266(2) 4 1 d . . .
O5 O -0.04344(6) 0.24597(10) 0.42347(4) Uani 0.0271(2) 4 1 d . . .
O6 O 0.05364(6) 0.51154(9) 0.34392(4) Uani 0.0242(2) 4 1 d . . .
C1 C 0.20227(8) 0.29049(13) 0.34726(5) Uani 0.0188(3) 4 1 d . . .
C2 C 0.25968(8) 0.09826(13) 0.37540(6) Uani 0.0203(3) 4 1 d . . .
C3 C 0.17783(7) -0.06033(12) 0.38151(5) Uani 0.0204(2) 4 1 d . . .
C4 C 0.09929(7) 0.00584(13) 0.42554(5) Uani 0.0209(3) 4 1 d . . .
C5 C 0.03197(8) 0.17995(13) 0.38418(6) Uani 0.0210(3) 4 1 d . . .
C6 C 0.11132(8) 0.34507(13) 0.38268(6) Uani 0.0198(3) 4 1 d . . .
C7 C 0.24974(7) 0.16180(13) 0.24746(5) Uani 0.0187(3) 4 1 d . . .
C8 C 0.32944(7) 0.30977(13) 0.22667(6) Uani 0.0212(3) 4 1 d . . .
C9 C 0.32512(8) 0.25065(14) 0.14440(6) Uani 0.0217(3) 4 1 d . . .
C10 C 0.38965(8) 0.05778(14) 0.15097(6) Uani 0.0252(3) 4 1 d . . .
C11 C 0.30987(8) -0.08898(14) 0.17227(6) Uani 0.0244(3) 4 1 d . . .
C12 C 0.20773(8) 0.03466(13) 0.17457(6) Uani 0.0201(3) 4 1 d . . .
C13 C 0.20253(7) 0.18562(13) 0.10930(6) Uani 0.0208(3) 4 1 d . . .
C14 C 0.11781(8) 0.34982(14) 0.10168(6) Uani 0.0259(3) 4 1 d . . .
C15 C 0.17877(8) 0.09187(15) 0.03008(6) Uani 0.0258(3) 4 1 d . . .
C16 C 0.10414(9) -0.08194(15) 0.16898(6) Uani 0.0281(3) 4 1 d . . .
H1c1 H 0.25117 0.39996 0.360834 Uiso 0.0226 4 1 d . . .
H1c2 H 0.311551 0.108039 0.425732 Uiso 0.0244 4 1 d . . .
H1c3 H 0.133128 -0.091043 0.330504 Uiso 0.0244 4 1 d . . .
H1c4 H 0.141353 0.042802 0.476548 Uiso 0.0251 4 1 d . . .
H1c5 H -0.008986 0.14048 0.33325 Uiso 0.0252 4 1 d . . .
H1c6 H 0.146311 0.375179 0.435679 Uiso 0.0238 4 1 d . . .
H1c8 H 0.29999 0.438221 0.226197 Uiso 0.0254 4 1 d . . .
H2c8 H 0.403485 0.291475 0.260172 Uiso 0.0254 4 1 d . . .
H1c9 H 0.351714 0.349783 0.117365 Uiso 0.0261 4 1 d . . .
H1c10 H 0.457505 0.066278 0.192352 Uiso 0.0303 4 1 d . . .
H2c10 H 0.397858 0.024448 0.101874 Uiso 0.0303 4 1 d . . .
H1c11 H 0.345039 -0.141415 0.222307 Uiso 0.0293 4 1 d . . .
H2c11 H 0.287 -0.185032 0.132659 Uiso 0.0293 4 1 d . . .
H1c14 H 0.136638 0.424515 0.148119 Uiso 0.031 4 1 d . . .
H2c14 H 0.118967 0.431933 0.059465 Uiso 0.031 4 1 d . . .
H3c14 H 0.044803 0.295766 0.092676 Uiso 0.031 4 1 d . . .
H1c15 H 0.231145 -0.010549 0.032188 Uiso 0.031 4 1 d . . .
H2c15 H 0.104758 0.039928 0.014821 Uiso 0.031 4 1 d . . .
H3c15 H 0.185507 0.187448 -0.00647 Uiso 0.031 4 1 d . . .
H1c16 H 0.078582 -0.141525 0.119325 Uiso 0.0337 4 1 d . . .
H2c16 H 0.120689 -0.180463 0.207848 Uiso 0.0337 4 1 d . . .
H3c16 H 0.047286 0.00203 0.176222 Uiso 0.0337 4 1 d . . .
Ho35 H 0.305436 -0.245144 0.41372 Uiso 0.0347(3) 4 0.5 d . . .
Ho36 H 0.176903 -0.285146 0.399573 Uiso 0.0347(3) 4 0.5 d . . .
Ho44 H -0.001784 -0.150528 0.467466 Uiso 0.0320(3) 4 0.5 d . . .
Ho46 H 0.041913 -0.25183 0.407638 Uiso 0.0320(3) 4 0.5 d . . .
Ho53 H -0.109764 0.270666 0.394785 Uiso 0.0326(3) 4 0.5 d . . .
Ho55 H -0.011544 0.245687 0.472338 Uiso 0.0326(3) 4 0.5 d . . .
Ho62 H -0.011044 0.515875 0.351766 Uiso 0.0290(3) 4 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
O1 O 0.0186(3) 0.0226(3) 0.0162(3) 0.0010(2) 0.0062(2) -0.0006(2)
O2 O 0.0206(3) 0.0235(3) 0.0187(3) 0.0025(2) 0.0075(2) 0.0030(2)
O3 O 0.0295(3) 0.0199(3) 0.0399(3) 0.0043(2) 0.0141(2) 0.0057(2)
O4 O 0.0354(3) 0.0198(3) 0.0308(3) -0.0075(2) 0.0194(2) -0.0018(2)
O5 O 0.0193(3) 0.0349(3) 0.0289(4) 0.0053(3) 0.0098(3) 0.0072(3)
O6 O 0.0267(3) 0.0204(3) 0.0260(3) 0.0029(2) 0.0087(3) 0.0033(3)
C1 C 0.0202(4) 0.0185(4) 0.0184(4) -0.0014(3) 0.0066(3) 0.0011(3)
C2 C 0.0196(4) 0.0216(4) 0.0192(5) 0.0018(3) 0.0048(3) 0.0011(3)
C3 C 0.0256(4) 0.0158(4) 0.0201(4) -0.0008(3) 0.0074(3) 0.0001(3)
C4 C 0.0244(4) 0.0172(4) 0.0215(4) -0.0032(3) 0.0073(3) -0.0002(3)
C5 C 0.0186(4) 0.0235(4) 0.0213(5) -0.0008(3) 0.0067(3) 0.0004(4)
C6 C 0.0230(4) 0.0174(4) 0.0188(5) 0.0006(3) 0.0057(3) 0.0009(3)
C7 C 0.0175(4) 0.0211(4) 0.0186(5) 0.0016(3) 0.0070(4) 0.0013(3)
C8 C 0.0180(4) 0.0227(4) 0.0225(5) -0.0038(3) 0.0054(3) 0.0005(3)
C9 C 0.0170(4) 0.0269(4) 0.0233(5) -0.0025(3) 0.0088(3) 0.0019(4)
C10 C 0.0205(4) 0.0328(5) 0.0253(5) 0.0047(4) 0.0111(4) -0.0001(4)
C11 C 0.0268(5) 0.0233(4) 0.0239(5) 0.0036(4) 0.0085(3) -0.0014(4)
C12 C 0.0179(4) 0.0212(4) 0.0222(5) -0.0009(3) 0.0073(3) -0.0010(3)
C13 C 0.0180(4) 0.0247(4) 0.0201(5) -0.0003(3) 0.0060(3) -0.0005(3)
C14 C 0.0243(5) 0.0286(4) 0.0236(5) 0.0048(4) 0.0054(4) -0.0018(4)
C15 C 0.0232(5) 0.0327(4) 0.0214(5) 0.0008(4) 0.0061(4) -0.0024(4)
C16 C 0.0277(5) 0.0289(4) 0.0278(5) -0.0108(4) 0.0084(4) -0.0076(4)

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
3 3

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
Ho35 0.728 0.5
Ho36 0.215 0.5
Ho44 0.269 0.5
Ho46 0.724 0.5
Ho53 1.2209 0.5
Ho55 0.756 0.5

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

Modulation code Atom site label Displacement axis Wave vector code
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O1x3 O1 x 3
O1y3 O1 y 3
O1z3 O1 z 3
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O2x2 O2 x 2
O2y2 O2 y 2
O2z2 O2 z 2
O2x3 O2 x 3
O2y3 O2 y 3
O2z3 O2 z 3
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
O3x3 O3 x 3
O3y3 O3 y 3
O3z3 O3 z 3
O4x1 O4 x 1
O4y1 O4 y 1
O4z1 O4 z 1
O4x2 O4 x 2
O4y2 O4 y 2
O4z2 O4 z 2
O4x3 O4 x 3
O4y3 O4 y 3
O4z3 O4 z 3
O5x1 O5 x 1
O5y1 O5 y 1
O5z1 O5 z 1
O5x2 O5 x 2
O5y2 O5 y 2
O5z2 O5 z 2
O5x3 O5 x 3
O5y3 O5 y 3
O5z3 O5 z 3
O6x1 O6 x 1
O6y1 O6 y 1
O6z1 O6 z 1
O6x2 O6 x 2
O6y2 O6 y 2
O6z2 O6 z 2
O6x3 O6 x 3
O6y3 O6 y 3
O6z3 O6 z 3
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C1x2 C1 x 2
C1y2 C1 y 2
C1z2 C1 z 2
C1x3 C1 x 3
C1y3 C1 y 3
C1z3 C1 z 3
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
C2x2 C2 x 2
C2y2 C2 y 2
C2z2 C2 z 2
C2x3 C2 x 3
C2y3 C2 y 3
C2z3 C2 z 3
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1
C3x2 C3 x 2
C3y2 C3 y 2
C3z2 C3 z 2
C3x3 C3 x 3
C3y3 C3 y 3
C3z3 C3 z 3
C4x1 C4 x 1
C4y1 C4 y 1
C4z1 C4 z 1
C4x2 C4 x 2
C4y2 C4 y 2
C4z2 C4 z 2
C4x3 C4 x 3
C4y3 C4 y 3
C4z3 C4 z 3
C5x1 C5 x 1
C5y1 C5 y 1
C5z1 C5 z 1
C5x2 C5 x 2
C5y2 C5 y 2
C5z2 C5 z 2
C5x3 C5 x 3
C5y3 C5 y 3
C5z3 C5 z 3
C6x1 C6 x 1
C6y1 C6 y 1
C6z1 C6 z 1
C6x2 C6 x 2
C6y2 C6 y 2
C6z2 C6 z 2
C6x3 C6 x 3
C6y3 C6 y 3
C6z3 C6 z 3
C7x1 C7 x 1
C7y1 C7 y 1
C7z1 C7 z 1
C7x2 C7 x 2
C7y2 C7 y 2
C7z2 C7 z 2
C7x3 C7 x 3
C7y3 C7 y 3
C7z3 C7 z 3
C8x1 C8 x 1
C8y1 C8 y 1
C8z1 C8 z 1
C8x2 C8 x 2
C8y2 C8 y 2
C8z2 C8 z 2
C8x3 C8 x 3
C8y3 C8 y 3
C8z3 C8 z 3
C9x1 C9 x 1
C9y1 C9 y 1
C9z1 C9 z 1
C9x2 C9 x 2
C9y2 C9 y 2
C9z2 C9 z 2
C9x3 C9 x 3
C9y3 C9 y 3
C9z3 C9 z 3
C10x1 C10 x 1
C10y1 C10 y 1
C10z1 C10 z 1
C10x2 C10 x 2
C10y2 C10 y 2
C10z2 C10 z 2
C10x3 C10 x 3
C10y3 C10 y 3
C10z3 C10 z 3
C11x1 C11 x 1
C11y1 C11 y 1
C11z1 C11 z 1
C11x2 C11 x 2
C11y2 C11 y 2
C11z2 C11 z 2
C11x3 C11 x 3
C11y3 C11 y 3
C11z3 C11 z 3
C12x1 C12 x 1
C12y1 C12 y 1
C12z1 C12 z 1
C12x2 C12 x 2
C12y2 C12 y 2
C12z2 C12 z 2
C12x3 C12 x 3
C12y3 C12 y 3
C12z3 C12 z 3
C13x1 C13 x 1
C13y1 C13 y 1
C13z1 C13 z 1
C13x2 C13 x 2
C13y2 C13 y 2
C13z2 C13 z 2
C13x3 C13 x 3
C13y3 C13 y 3
C13z3 C13 z 3
C14x1 C14 x 1
C14y1 C14 y 1
C14z1 C14 z 1
C14x2 C14 x 2
C14y2 C14 y 2
C14z2 C14 z 2
C14x3 C14 x 3
C14y3 C14 y 3
C14z3 C14 z 3
C15x1 C15 x 1
C15y1 C15 y 1
C15z1 C15 z 1
C15x2 C15 x 2
C15y2 C15 y 2
C15z2 C15 z 2
C15x3 C15 x 3
C15y3 C15 y 3
C15z3 C15 z 3
C16x1 C16 x 1
C16y1 C16 y 1
C16z1 C16 z 1
C16x2 C16 x 2
C16y2 C16 y 2
C16z2 C16 z 2
C16x3 C16 x 3
C16y3 C16 y 3
C16z3 C16 z 3
H1c1x1 H1c1 x 1
H1c1y1 H1c1 y 1
H1c1z1 H1c1 z 1
H1c1x2 H1c1 x 2
H1c1y2 H1c1 y 2
H1c1z2 H1c1 z 2
H1c1x3 H1c1 x 3
H1c1y3 H1c1 y 3
H1c1z3 H1c1 z 3
H1c2x1 H1c2 x 1
H1c2y1 H1c2 y 1
H1c2z1 H1c2 z 1
H1c2x2 H1c2 x 2
H1c2y2 H1c2 y 2
H1c2z2 H1c2 z 2
H1c2x3 H1c2 x 3
H1c2y3 H1c2 y 3
H1c2z3 H1c2 z 3
H1c3x1 H1c3 x 1
H1c3y1 H1c3 y 1
H1c3z1 H1c3 z 1
H1c3x2 H1c3 x 2
H1c3y2 H1c3 y 2
H1c3z2 H1c3 z 2
H1c3x3 H1c3 x 3
H1c3y3 H1c3 y 3
H1c3z3 H1c3 z 3
H1c4x1 H1c4 x 1
H1c4y1 H1c4 y 1
H1c4z1 H1c4 z 1
H1c4x2 H1c4 x 2
H1c4y2 H1c4 y 2
H1c4z2 H1c4 z 2
H1c4x3 H1c4 x 3
H1c4y3 H1c4 y 3
H1c4z3 H1c4 z 3
H1c5x1 H1c5 x 1
H1c5y1 H1c5 y 1
H1c5z1 H1c5 z 1
H1c5x2 H1c5 x 2
H1c5y2 H1c5 y 2
H1c5z2 H1c5 z 2
H1c5x3 H1c5 x 3
H1c5y3 H1c5 y 3
H1c5z3 H1c5 z 3
H1c6x1 H1c6 x 1
H1c6y1 H1c6 y 1
H1c6z1 H1c6 z 1
H1c6x2 H1c6 x 2
H1c6y2 H1c6 y 2
H1c6z2 H1c6 z 2
H1c6x3 H1c6 x 3
H1c6y3 H1c6 y 3
H1c6z3 H1c6 z 3
H1c8x1 H1c8 x 1
H1c8y1 H1c8 y 1
H1c8z1 H1c8 z 1
H1c8x2 H1c8 x 2
H1c8y2 H1c8 y 2
H1c8z2 H1c8 z 2
H1c8x3 H1c8 x 3
H1c8y3 H1c8 y 3
H1c8z3 H1c8 z 3
H2c8x1 H2c8 x 1
H2c8y1 H2c8 y 1
H2c8z1 H2c8 z 1
H2c8x2 H2c8 x 2
H2c8y2 H2c8 y 2
H2c8z2 H2c8 z 2
H2c8x3 H2c8 x 3
H2c8y3 H2c8 y 3
H2c8z3 H2c8 z 3
H1c9x1 H1c9 x 1
H1c9y1 H1c9 y 1
H1c9z1 H1c9 z 1
H1c9x2 H1c9 x 2
H1c9y2 H1c9 y 2
H1c9z2 H1c9 z 2
H1c9x3 H1c9 x 3
H1c9y3 H1c9 y 3
H1c9z3 H1c9 z 3
H1c10x1 H1c10 x 1
H1c10y1 H1c10 y 1
H1c10z1 H1c10 z 1
H1c10x2 H1c10 x 2
H1c10y2 H1c10 y 2
H1c10z2 H1c10 z 2
H1c10x3 H1c10 x 3
H1c10y3 H1c10 y 3
H1c10z3 H1c10 z 3
H2c10x1 H2c10 x 1
H2c10y1 H2c10 y 1
H2c10z1 H2c10 z 1
H2c10x2 H2c10 x 2
H2c10y2 H2c10 y 2
H2c10z2 H2c10 z 2
H2c10x3 H2c10 x 3
H2c10y3 H2c10 y 3
H2c10z3 H2c10 z 3
H1c11x1 H1c11 x 1
H1c11y1 H1c11 y 1
H1c11z1 H1c11 z 1
H1c11x2 H1c11 x 2
H1c11y2 H1c11 y 2
H1c11z2 H1c11 z 2
H1c11x3 H1c11 x 3
H1c11y3 H1c11 y 3
H1c11z3 H1c11 z 3
H2c11x1 H2c11 x 1
H2c11y1 H2c11 y 1
H2c11z1 H2c11 z 1
H2c11x2 H2c11 x 2
H2c11y2 H2c11 y 2
H2c11z2 H2c11 z 2
H2c11x3 H2c11 x 3
H2c11y3 H2c11 y 3
H2c11z3 H2c11 z 3
H1c14x1 H1c14 x 1
H1c14y1 H1c14 y 1
H1c14z1 H1c14 z 1
H1c14x2 H1c14 x 2
H1c14y2 H1c14 y 2
H1c14z2 H1c14 z 2
H1c14x3 H1c14 x 3
H1c14y3 H1c14 y 3
H1c14z3 H1c14 z 3
H2c14x1 H2c14 x 1
H2c14y1 H2c14 y 1
H2c14z1 H2c14 z 1
H2c14x2 H2c14 x 2
H2c14y2 H2c14 y 2
H2c14z2 H2c14 z 2
H2c14x3 H2c14 x 3
H2c14y3 H2c14 y 3
H2c14z3 H2c14 z 3
H3c14x1 H3c14 x 1
H3c14y1 H3c14 y 1
H3c14z1 H3c14 z 1
H3c14x2 H3c14 x 2
H3c14y2 H3c14 y 2
H3c14z2 H3c14 z 2
H3c14x3 H3c14 x 3
H3c14y3 H3c14 y 3
H3c14z3 H3c14 z 3
H1c15x1 H1c15 x 1
H1c15y1 H1c15 y 1
H1c15z1 H1c15 z 1
H1c15x2 H1c15 x 2
H1c15y2 H1c15 y 2
H1c15z2 H1c15 z 2
H1c15x3 H1c15 x 3
H1c15y3 H1c15 y 3
H1c15z3 H1c15 z 3
H2c15x1 H2c15 x 1
H2c15y1 H2c15 y 1
H2c15z1 H2c15 z 1
H2c15x2 H2c15 x 2
H2c15y2 H2c15 y 2
H2c15z2 H2c15 z 2
H2c15x3 H2c15 x 3
H2c15y3 H2c15 y 3
H2c15z3 H2c15 z 3
H3c15x1 H3c15 x 1
H3c15y1 H3c15 y 1
H3c15z1 H3c15 z 1
H3c15x2 H3c15 x 2
H3c15y2 H3c15 y 2
H3c15z2 H3c15 z 2
H3c15x3 H3c15 x 3
H3c15y3 H3c15 y 3
H3c15z3 H3c15 z 3
H1c16x1 H1c16 x 1
H1c16y1 H1c16 y 1
H1c16z1 H1c16 z 1
H1c16x2 H1c16 x 2
H1c16y2 H1c16 y 2
H1c16z2 H1c16 z 2
H1c16x3 H1c16 x 3
H1c16y3 H1c16 y 3
H1c16z3 H1c16 z 3
H2c16x1 H2c16 x 1
H2c16y1 H2c16 y 1
H2c16z1 H2c16 z 1
H2c16x2 H2c16 x 2
H2c16y2 H2c16 y 2
H2c16z2 H2c16 z 2
H2c16x3 H2c16 x 3
H2c16y3 H2c16 y 3
H2c16z3 H2c16 z 3
H3c16x1 H3c16 x 1
H3c16y1 H3c16 y 1
H3c16z1 H3c16 z 1
H3c16x2 H3c16 x 2
H3c16y2 H3c16 y 2
H3c16z2 H3c16 z 2
H3c16x3 H3c16 x 3
H3c16y3 H3c16 y 3
H3c16z3 H3c16 z 3
Ho35x1 Ho35 x 1
Ho35y1 Ho35 y 1
Ho35z1 Ho35 z 1
Ho35x2 Ho35 x 2
Ho35y2 Ho35 y 2
Ho35z2 Ho35 z 2
Ho35x3 Ho35 x 3
Ho35y3 Ho35 y 3
Ho35z3 Ho35 z 3
Ho36x1 Ho36 x 1
Ho36y1 Ho36 y 1
Ho36z1 Ho36 z 1
Ho36x2 Ho36 x 2
Ho36y2 Ho36 y 2
Ho36z2 Ho36 z 2
Ho36x3 Ho36 x 3
Ho36y3 Ho36 y 3
Ho36z3 Ho36 z 3
Ho44x1 Ho44 x 1
Ho44y1 Ho44 y 1
Ho44z1 Ho44 z 1
Ho44x2 Ho44 x 2
Ho44y2 Ho44 y 2
Ho44z2 Ho44 z 2
Ho44x3 Ho44 x 3
Ho44y3 Ho44 y 3
Ho44z3 Ho44 z 3
Ho46x1 Ho46 x 1
Ho46y1 Ho46 y 1
Ho46z1 Ho46 z 1
Ho46x2 Ho46 x 2
Ho46y2 Ho46 y 2
Ho46z2 Ho46 z 2
Ho46x3 Ho46 x 3
Ho46y3 Ho46 y 3
Ho46z3 Ho46 z 3
Ho53x1 Ho53 x 1
Ho53y1 Ho53 y 1
Ho53z1 Ho53 z 1
Ho53x2 Ho53 x 2
Ho53y2 Ho53 y 2
Ho53z2 Ho53 z 2
Ho53x3 Ho53 x 3
Ho53y3 Ho53 y 3
Ho53z3 Ho53 z 3
Ho55x1 Ho55 x 1
Ho55y1 Ho55 y 1
Ho55z1 Ho55 z 1
Ho55x2 Ho55 x 2
Ho55y2 Ho55 y 2
Ho55z2 Ho55 z 2
Ho55x3 Ho55 x 3
Ho55y3 Ho55 y 3
Ho55z3 Ho55 z 3
Ho62x1 Ho62 x 1
Ho62y1 Ho62 y 1
Ho62z1 Ho62 z 1
Ho62x2 Ho62 x 2
Ho62y2 Ho62 y 2
Ho62z2 Ho62 z 2
Ho62x3 Ho62 x 3
Ho62y3 Ho62 y 3
Ho62z3 Ho62 z 3

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
O1x1 0.00115(5) -0.0018
O1y1 -0.01945(15) 0.0116(2)
O1z1 -0.00208(4) -0.00167(4)
O1x2 0.00040(5) 0.00018(4)
O1y2 -0.00028(7) -0.00016(8)
O1z2 0.00002(3) 0.00007(3)
O1x3 -0.00078(6) -0.00071(5)
O1y3 0.00149(9) 0.00078(10)
O1z3 0.00009(3) -0.00003(4)
O2x1 -0.00083(7) -0.00513(4)
O2y1 -0.02224(10) 0.0051(2)
O2z1 -0.00137(4) -0.00188(3)
O2x2 0.00038(5) 0.00023(5)
O2y2 -0.00041(7) 0.00007(7)
O2z2 0.00014(3) 0.00016(3)
O2x3 -0.00080(5) -0.00037(6)
O2y3 0.00147(10) 0.00105(10)
O2z3 0.00032(4) -0.00010(4)
O3x1 -0.00417(17) -0.01499(7)
O3y1 -0.01822(9) -0.0013(2)
O3z1 -0.00197(15) -0.01399(5)
O3x2 0.00026(5) 0.00034(6)
O3y2 -0.00048(7) 0.00036(7)
O3z2 0.00022(4) 0.00046(4)
O3x3 -0.00180(7) -0.00070(8)
O3y3 0.00098(10) 0.00062(10)
O3z3 -0.00130(6) -0.00148(5)
O4x1 -0.00347(17) -0.01527(6)
O4y1 -0.01348(12) 0.00702(17)
O4z1 -0.00230(12) -0.01116(5)
O4x2 0.00053(5) 0.00053(6)
O4y2 -0.00057(7) 0.00038(7)
O4z2 0.00018(4) 0.00031(4)
O4x3 -0.00198(6) -0.00022(8)
O4y3 0.00144(10) 0.00041(10)
O4z3 -0.00086(4) 0.00004(5)
O5x1 -0.00054(5) -0.00166(4)
O5y1 -0.01790(18) 0.0149(2)
O5z1 -0.00369(4) -0.00051(5)
O5x2 0.00018(5) 0.00018(5)
O5y2 -0.00083(8) 0.00020(8)
O5z2 0.00014(4) -0.00033(4)
O5x3 -0.00006(6) 0.00025(6)
O5y3 -0.00018(14) 0.00305(9)
O5z3 -0.00064(6) 0.00157(4)
O6x1 0.00250(6) 0.00353(5)
O6y1 -0.02047(10) 0.0046(2)
O6z1 -0.00345(5) -0.00385(5)
O6x2 -0.00010(5) 0.00030(5)
O6y2 -0.00028(7) 0.00008(7)
O6z2 0.00001(3) -0.00005(3)
O6x3 0.00135(6) -0.00100(7)
O6y3 -0.00013(10) 0.00186(10)
O6z3 -0.00006(4) 0.00015(4)
C1x1 0.00125(7) -0.00288(6)
C1y1 -0.02052(13) -0.0007(2)
C1z1 -0.00181(5) -0.00185(5)
C1x2 0.00016(7) 0.00038(7)
C1y2 -0.00034(10) 0.00005(10)
C1z2 0.00006(5) 0.00010(4)
C1x3 -0.00003(9) -0.00120(8)
C1y3 0.00002(15) 0.00204(14)
C1z3 0.00011(5) -0.00006(5)
C2x1 -0.00032(10) -0.00779(6)
C2y1 -0.02088(13) -0.0032(2)
C2z1 -0.00135(6) -0.00340(5)
C2x2 0.00035(7) 0.00038(7)
C2y2 -0.00050(10) 0.00027(10)
C2z2 0.00003(5) 0.00012(5)
C2x3 -0.00071(8) -0.00085(8)
C2y3 0.00015(14) 0.00151(14)
C2z3 0.00015(6) 0.00008(6)
C3x1 -0.00280(16) -0.01324(8)
C3y1 -0.01815(13) 0.0061(2)
C3z1 -0.00204(9) -0.00768(5)
C3x2 0.00041(7) 0.00032(7)
C3y2 -0.00041(10) 0.00025(10)
C3z2 0.00021(5) 0.00021(5)
C3x3 -0.00173(9) -0.00085(10)
C3y3 0.00155(14) 0.00167(14)
C3z3 -0.00042(6) -0.00026(6)
C4x1 -0.00138(15) -0.01219(7)
C4y1 -0.01592(12) 0.0035(2)
C4z1 -0.00164(9) -0.00653(5)
C4x2 0.00040(7) 0.00038(7)
C4y2 -0.00040(9) 0.00050(10)
C4z2 0.00010(5) 0.00020(5)
C4x3 -0.00117(8) -0.00083(9)
C4y3 0.00050(15) 0.00130(13)
C4z3 -0.00045(6) 0.00042(6)
C5x1 -0.00055(10) -0.00757(7)
C5y1 -0.01754(17) 0.0106(2)
C5z1 -0.00311(7) -0.00413(6)
C5x2 -0.00001(7) 0.00042(7)
C5y2 -0.00035(10) 0.00009(10)
C5z2 0.00006(5) -0.00016(5)
C5x3 -0.00061(9) -0.00085(8)
C5y3 0.00096(15) 0.00198(14)
C5z3 -0.00035(6) 0.00067(6)
C6x1 0.00099(7) -0.00264(6)
C6y1 -0.01939(12) 0.0009(2)
C6z1 -0.00223(6) -0.00318(5)
C6x2 0.00003(7) 0.00029(7)
C6y2 -0.00047(9) 0.00004(9)
C6z2 0.00005(4) -0.00008(5)
C6x3 0.00035(9) -0.00101(8)
C6y3 -0.00058(14) 0.00193(14)
C6z3 -0.00021(6) 0.00000(5)
C7x1 0.00049(7) -0.00227(6)
C7y1 -0.02012(17) 0.0111(2)
C7z1 -0.00162(5) -0.00102(5)
C7x2 0.00034(7) 0.00019(7)
C7y2 -0.00024(10) -0.00013(10)
C7z2 0.00010(4) 0.00001(5)
C7x3 -0.00060(8) -0.00021(8)
C7y3 0.00124(14) 0.00058(14)
C7z3 0.00020(5) -0.00011(5)
C8x1 0.00200(6) 0.00014(7)
C8y1 -0.02255(16) 0.0077(3)
C8z1 -0.00099(5) 0.00043(5)
C8x2 0.00032(7) 0.00009(6)
C8y2 -0.00084(11) -0.00039(10)
C8z2 -0.00001(5) -0.00006(4)
C8x3 -0.00051(8) -0.00073(8)
C8y3 0.00113(15) 0.00100(13)
C8z3 0.00040(5) -0.00021(5)
C9x1 0.00143(6) -0.00016(7)
C9y1 -0.0164(2) 0.0166(2)
C9z1 -0.00125(4) 0.00049(5)
C9x2 0.00009(7) -0.00003(7)
C9y2 -0.00074(11) -0.00029(11)
C9z2 -0.00002(5) -0.00001(5)
C9x3 -0.00038(7) -0.00006(8)
C9y3 0.00096(15) -0.00044(15)
C9z3 0.00010(6) -0.00035(5)
C10x1 -0.00032(6) -0.00174(7)
C10y1 -0.0146(2) 0.0178(2)
C10z1 -0.00231(4) -0.00030(6)
C10x2 0.00015(7) -0.00019(7)
C10y2 -0.00091(11) 0.00017(11)
C10z2 0.00000(5) -0.00002(5)
C10x3 -0.00024(8) 0.00019(8)
C10y3 0.00090(14) -0.00058(14)
C10z3 0.00019(6) -0.00050(5)
C11x1 -0.00158(7) -0.00286(7)
C11y1 -0.0122(2) 0.01995(18)
C11z1 -0.00258(5) -0.00101(6)
C11x2 0.00025(7) -0.00016(7)
C11y2 -0.00094(11) 0.00005(11)
C11z2 0.00022(5) 0.00009(5)
C11x3 -0.00024(8) 0.00021(8)
C11y3 0.00069(14) -0.00087(15)
C11z3 -0.00001(6) -0.00061(5)
C12x1 -0.00060(6) -0.00246(6)
C12y1 -0.0125(2) 0.01950(18)
C12z1 -0.00252(5) -0.00121(5)
C12x2 0.00028(7) 0.00000(7)
C12y2 -0.00090(10) -0.00005(10)
C12z2 0.00023(4) 0.00007(5)
C12x3 -0.00021(8) 0.00032(7)
C12y3 0.00065(15) -0.00084(13)
C12z3 0.00008(5) -0.00026(5)
C13x1 0.00108(6) -0.00068(6)
C13y1 -0.0099(3) 0.02234(16)
C13z1 -0.00179(4) -0.00021(5)
C13x2 0.00017(7) -0.00012(7)
C13y2 -0.00102(10) 0.00003(11)
C13z2 0.00013(5) -0.00002(4)
C13x3 -0.00018(7) 0.00001(7)
C13y3 0.00041(13) -0.00072(13)
C13z3 -0.00014(5) -0.00023(5)
C14x1 0.00251(6) 0.00061(8)
C14y1 -0.0100(3) 0.02317(17)
C14z1 -0.00102(5) -0.00016(5)
C14x2 0.00019(7) -0.00010(7)
C14y2 -0.00091(11) -0.00020(11)
C14z2 0.00002(5) -0.00005(5)
C14x3 -0.00045(8) -0.00007(8)
C14y3 0.00044(14) -0.00056(14)
C14z3 -0.00018(6) 0.00001(5)
C15x1 0.00020(6) -0.00057(7)
C15y1 0.0011(3) 0.02551(14)
C15z1 -0.00215(4) 0.00005(5)
C15x2 -0.00003(7) -0.00007(7)
C15y2 -0.00110(11) 0.00069(11)
C15z2 0.00006(5) -0.00004(5)
C15x3 -0.00020(7) 0.00014(8)
C15y3 -0.00037(14) -0.00020(13)
C15z3 -0.00033(5) -0.00008(5)
C16x1 -0.00181(8) -0.00338(7)
C16y1 -0.0082(3) 0.02293(16)
C16z1 -0.00391(6) -0.00236(7)
C16x2 0.00025(8) -0.00014(7)
C16y2 -0.00087(11) 0.00031(11)
C16z2 0.00034(5) -0.00008(5)
C16x3 -0.00026(8) 0.00055(8)
C16y3 0.00063(14) -0.00106(15)
C16z3 -0.00008(6) -0.00010(6)
H1c1x1 0.0017 -0.0002
H1c1y1 -0.0202 -0.0072
H1c1z1 -0.0019 -0.0002
H1c1x2 0 0.0004
H1c1y2 -0.0002 0
H1c1z2 0.0001 0.0002
H1c1x3 0.0008 -0.0011
H1c1y3 -0.0013 0.0019
H1c1z3 0.0003 -0.0001
H1c2x1 0.0008 -0.0089
H1c2y1 -0.0189 -0.0147
H1c2z1 -0.0007 -0.0029
H1c2x2 0.0004 0.0006
H1c2y2 -0.0007 0.0004
H1c2z2 0 0.0001
H1c2x3 -0.0004 -0.0011
H1c2y3 -0.001 0.0006
H1c2z3 0.0002 0.0002
H1c3x1 -0.0061 -0.0166
H1c3y1 -0.0152 0.0186
H1c3z1 -0.0034 -0.007
H1c3x2 0.0004 0.0003
H1c3y2 -0.0005 0.0002
H1c3z2 0.0002 0.0001
H1c3x3 -0.0029 -0.0003
H1c3y3 0.0042 0.0013
H1c3z3 -0.0004 0.0001
H1c4x1 0.0005 -0.0131
H1c4y1 -0.0131 -0.0053
H1c4z1 -0.0006 -0.0058
H1c4x2 0.0005 0.0003
H1c4y2 -0.0006 0.0009
H1c4z2 0 0.0002
H1c4x3 -0.0006 -0.0013
H1c4y3 -0.0002 0.0001
H1c4z3 -0.0006 0.0003
H1c5x1 -0.0022 -0.0103
H1c5y1 -0.0151 0.0195
H1c5z1 -0.0038 -0.0036
H1c5x2 0 0.0008
H1c5y2 -0.0003 -0.0003
H1c5z2 0 -0.0002
H1c5x3 -0.0015 -0.0006
H1c5y3 0.0026 0.0007
H1c5z3 0.0001 0.0009
H1c6x1 0.0001 -0.004
H1c6y1 -0.0181 -0.0074
H1c6z1 -0.0015 -0.0029
H1c6x2 0.0001 0.0002
H1c6y2 -0.0008 0
H1c6z2 0.0001 -0.0001
H1c6x3 0.0004 -0.0005
H1c6y3 -0.0021 0.001
H1c6z3 -0.0001 -0.0001
H1c8x1 0.0031 0.0022
H1c8y1 -0.0227 0.0061
H1c8z1 -0.0005 0.0012
H1c8x2 0.0006 0.0002
H1c8y2 -0.0005 -0.0006
H1c8z2 0.0002 -0.0001
H1c8x3 -0.0002 -0.0012
H1c8y3 0.0007 0.0011
H1c8z3 0.0004 -0.0003
H2c8x1 0.0019 -0.0001
H2c8y1 -0.0252 0.002
H2c8z1 -0.0012 0.0005
H2c8x2 0.0003 0.0002
H2c8y2 -0.001 -0.0005
H2c8z2 -0.0001 -0.0001
H2c8x3 -0.0004 -0.0009
H2c8y3 0.0007 0.002
H2c8z3 0.0005 0
H1c9x1 0.002 0.0011
H1c9y1 -0.016 0.0169
H1c9z1 -0.0007 0.0014
H1c9x2 -0.0001 0.0001
H1c9y2 -0.0007 -0.0004
H1c9z2 -0.0001 0
H1c9x3 -0.0002 -0.0001
H1c9y3 0.0008 -0.0005
H1c9z3 0.0001 -0.0004
H1c10x1 0.0002 -0.0018
H1c10y1 -0.0188 0.013
H1c10z1 -0.0024 -0.0005
H1c10x2 0.0003 -0.0001
H1c10y2 -0.0008 0
H1c10z2 0 -0.0001
H1c10x3 -0.0004 0
H1c10y3 0.0013 -0.0001
H1c10z3 0.0004 -0.0003
H2c10x1 -0.0014 -0.0017
H2c10y1 -0.0101 0.0211
H2c10z1 -0.0026 0
H2c10x2 -0.0001 -0.0002
H2c10y2 -0.001 0.0005
H2c10z2 0 0
H2c10x3 0.0001 0.0001
H2c10y3 0.0004 -0.0007
H2c10z3 -0.0001 -0.0006
H1c11x1 -0.0017 -0.0037
H1c11y1 -0.0146 0.0169
H1c11z1 -0.0025 -0.0015
H1c11x2 0.0004 0
H1c11y2 -0.0007 0.0002
H1c11z2 0.0002 0.0002
H1c11x3 -0.0004 0.0002
H1c11y3 0.001 -0.0011
H1c11z3 0.0002 -0.0007
H2c11x1 -0.0027 -0.0026
H2c11y1 -0.0071 0.0228
H2c11z1 -0.0029 -0.0007
H2c11x2 0.0001 -0.0002
H2c11y2 -0.001 0.0005
H2c11z2 0.0003 0
H2c11x3 -0.0001 0.0002
H2c11y3 0.0003 -0.0009
H2c11z3 -0.0005 -0.0006
H1c14x1 0.0034 0.0023
H1c14y1 -0.015 0.0205
H1c14z1 -0.0009 -0.0004
H1c14x2 0.0001 0.0002
H1c14y2 -0.0007 0
H1c14z2 0 -0.0002
H1c14x3 -0.0003 -0.0006
H1c14y3 0.0013 -0.0009
H1c14z3 -0.0003 0.0001
H2c14x1 0.0026 0.0007
H2c14y1 -0.009 0.0232
H2c14z1 -0.0011 -0.0002
H2c14x2 0.0001 -0.0004
H2c14y2 -0.0012 -0.0006
H2c14z2 -0.0001 -0.0002
H2c14x3 -0.0004 0.0003
H2c14y3 0.0005 0.0003
H2c14z3 -0.0001 0.0003
H3c14x1 0.0022 0.0001
H3c14y1 -0.0061 0.0254
H3c14z1 -0.0006 0.0002
H3c14x2 0.0002 -0.0001
H3c14y2 -0.0009 -0.0001
H3c14z2 0.0001 0.0002
H3c14x3 -0.0004 0
H3c14y3 0 -0.0006
H3c14z3 -0.0003 -0.0003
H1c15x1 -0.0017 -0.0007
H1c15y1 0.0005 0.0251
H1c15z1 -0.0025 0.0003
H1c15x2 -0.0016 -0.0003
H1c15y2 -0.0038 0.0004
H1c15z2 0.0005 0
H1c15x3 0.0004 0.0005
H1c15y3 0.0007 0.0005
H1c15z3 -0.0006 -0.0002
H2c15x1 -0.0008 -0.0007
H2c15y1 0.008 0.0257
H2c15z1 -0.003 -0.0002
H2c15x2 -0.0009 -0.0002
H2c15y2 0.0028 0.0015
H2c15z2 -0.0006 -0.0002
H2c15x3 0.0002 0.0004
H2c15y3 -0.0018 -0.0008
H2c15z3 0 0.0001
H3c15x1 0.0026 0.0001
H3c15y1 0.0021 0.0259
H3c15z1 -0.0013 0.0005
H3c15x2 0.0023 0.0007
H3c15y2 -0.0021 0.0005
H3c15z2 0.0003 0.0001
H3c15x3 -0.0011 -0.0005
H3c15y3 -0.0001 0.0003
H3c15z3 -0.0004 0
H1c16x1 -0.0018 -0.0028
H1c16y1 -0.0022 0.026
H1c16z1 -0.0045 -0.0018
H1c16x2 0.0003 -0.0006
H1c16y2 -0.0011 0.0018
H1c16z2 0.0004 -0.0004
H1c16x3 -0.0003 0.0002
H1c16y3 0.0008 -0.0006
H1c16z3 -0.0003 -0.0001
H2c16x1 -0.003 -0.0048
H2c16y1 -0.0093 0.0211
H2c16z1 -0.004 -0.0031
H2c16x2 0.0002 -0.0001
H2c16y2 -0.0002 -0.0003
H2c16z2 0.0006 -0.0003
H2c16x3 -0.0005 0.0009
H2c16y3 0.0006 -0.0019
H2c16z3 -0.0001 -0.0004
H3c16x1 -0.0015 -0.0032
H3c16y1 -0.0097 0.0228
H3c16z1 -0.0041 -0.0027
H3c16x2 0.0001 0.0001
H3c16y2 -0.0007 0.0001
H3c16z2 -0.0001 0.0003
H3c16x3 -0.0004 0.0008
H3c16y3 0.0012 -0.0011
H3c16z3 -0.0001 0.0005
Ho35x1 -0.00417(17) -0.01499(7)
Ho35y1 -0.01822(9) -0.0013(2)
Ho35z1 -0.00197(15) -0.01399(5)
Ho35x2 0.00026(5) 0.00034(6)
Ho35y2 -0.00048(7) 0.00036(7)
Ho35z2 0.00022(4) 0.00046(4)
Ho35x3 -0.00180(7) -0.00070(8)
Ho35y3 0.00098(10) 0.00062(10)
Ho35z3 -0.00130(6) -0.00148(5)
Ho36x1 -0.00417(17) -0.01499(7)
Ho36y1 -0.01822(9) -0.0013(2)
Ho36z1 -0.00197(15) -0.01399(5)
Ho36x2 0.00026(5) 0.00034(6)
Ho36y2 -0.00048(7) 0.00036(7)
Ho36z2 0.00022(4) 0.00046(4)
Ho36x3 -0.00180(7) -0.00070(8)
Ho36y3 0.00098(10) 0.00062(10)
Ho36z3 -0.00130(6) -0.00148(5)
Ho44x1 -0.00347(17) -0.01527(6)
Ho44y1 -0.01348(12) 0.00702(17)
Ho44z1 -0.00230(12) -0.01116(5)
Ho44x2 0.00053(5) 0.00053(6)
Ho44y2 -0.00057(7) 0.00038(7)
Ho44z2 0.00018(4) 0.00031(4)
Ho44x3 -0.00198(6) -0.00022(8)
Ho44y3 0.00144(10) 0.00041(10)
Ho44z3 -0.00086(4) 0.00004(5)
Ho46x1 -0.00347(17) -0.01527(6)
Ho46y1 -0.01348(12) 0.00702(17)
Ho46z1 -0.00230(12) -0.01116(5)
Ho46x2 0.00053(5) 0.00053(6)
Ho46y2 -0.00057(7) 0.00038(7)
Ho46z2 0.00018(4) 0.00031(4)
Ho46x3 -0.00198(6) -0.00022(8)
Ho46y3 0.00144(10) 0.00041(10)
Ho46z3 -0.00086(4) 0.00004(5)
Ho53x1 -0.00054(5) -0.00166(4)
Ho53y1 -0.01790(18) 0.0149(2)
Ho53z1 -0.00369(4) -0.00051(5)
Ho53x2 0.00018(5) 0.00018(5)
Ho53y2 -0.00083(8) 0.00020(8)
Ho53z2 0.00014(4) -0.00033(4)
Ho53x3 -0.00006(6) 0.00025(6)
Ho53y3 -0.00018(14) 0.00305(9)
Ho53z3 -0.00064(6) 0.00157(4)
Ho55x1 -0.00054(5) -0.00166(4)
Ho55y1 -0.01790(18) 0.0149(2)
Ho55z1 -0.00369(4) -0.00051(5)
Ho55x2 0.00018(5) 0.00018(5)
Ho55y2 -0.00083(8) 0.00020(8)
Ho55z2 0.00014(4) -0.00033(4)
Ho55x3 -0.00006(6) 0.00025(6)
Ho55y3 -0.00018(14) 0.00305(9)
Ho55z3 -0.00064(6) 0.00157(4)
Ho62x1 0.00250(6) 0.00353(5)
Ho62y1 -0.02047(10) 0.0046(2)
Ho62z1 -0.00345(5) -0.00385(5)
Ho62x2 -0.00010(5) 0.00030(5)
Ho62y2 -0.00028(7) 0.00008(7)
Ho62z2 0.00001(3) -0.00005(3)
Ho62x3 0.00135(6) -0.00100(7)
Ho62y3 -0.00013(10) 0.00186(10)
Ho62z3 -0.00006(4) 0.00015(4)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
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
O4U111 O4 U11 1
O4U221 O4 U22 1
O4U331 O4 U33 1
O4U121 O4 U12 1
O4U131 O4 U13 1
O4U231 O4 U23 1
O4U112 O4 U11 2
O4U222 O4 U22 2
O4U332 O4 U33 2
O4U122 O4 U12 2
O4U132 O4 U13 2
O4U232 O4 U23 2
O5U111 O5 U11 1
O5U221 O5 U22 1
O5U331 O5 U33 1
O5U121 O5 U12 1
O5U131 O5 U13 1
O5U231 O5 U23 1
O5U112 O5 U11 2
O5U222 O5 U22 2
O5U332 O5 U33 2
O5U122 O5 U12 2
O5U132 O5 U13 2
O5U232 O5 U23 2
O6U111 O6 U11 1
O6U221 O6 U22 1
O6U331 O6 U33 1
O6U121 O6 U12 1
O6U131 O6 U13 1
O6U231 O6 U23 1
O6U112 O6 U11 2
O6U222 O6 U22 2
O6U332 O6 U33 2
O6U122 O6 U12 2
O6U132 O6 U13 2
O6U232 O6 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
C4U111 C4 U11 1
C4U221 C4 U22 1
C4U331 C4 U33 1
C4U121 C4 U12 1
C4U131 C4 U13 1
C4U231 C4 U23 1
C4U112 C4 U11 2
C4U222 C4 U22 2
C4U332 C4 U33 2
C4U122 C4 U12 2
C4U132 C4 U13 2
C4U232 C4 U23 2
C5U111 C5 U11 1
C5U221 C5 U22 1
C5U331 C5 U33 1
C5U121 C5 U12 1
C5U131 C5 U13 1
C5U231 C5 U23 1
C5U112 C5 U11 2
C5U222 C5 U22 2
C5U332 C5 U33 2
C5U122 C5 U12 2
C5U132 C5 U13 2
C5U232 C5 U23 2
C6U111 C6 U11 1
C6U221 C6 U22 1
C6U331 C6 U33 1
C6U121 C6 U12 1
C6U131 C6 U13 1
C6U231 C6 U23 1
C6U112 C6 U11 2
C6U222 C6 U22 2
C6U332 C6 U33 2
C6U122 C6 U12 2
C6U132 C6 U13 2
C6U232 C6 U23 2
C7U111 C7 U11 1
C7U221 C7 U22 1
C7U331 C7 U33 1
C7U121 C7 U12 1
C7U131 C7 U13 1
C7U231 C7 U23 1
C7U112 C7 U11 2
C7U222 C7 U22 2
C7U332 C7 U33 2
C7U122 C7 U12 2
C7U132 C7 U13 2
C7U232 C7 U23 2
C8U111 C8 U11 1
C8U221 C8 U22 1
C8U331 C8 U33 1
C8U121 C8 U12 1
C8U131 C8 U13 1
C8U231 C8 U23 1
C8U112 C8 U11 2
C8U222 C8 U22 2
C8U332 C8 U33 2
C8U122 C8 U12 2
C8U132 C8 U13 2
C8U232 C8 U23 2
C9U111 C9 U11 1
C9U221 C9 U22 1
C9U331 C9 U33 1
C9U121 C9 U12 1
C9U131 C9 U13 1
C9U231 C9 U23 1
C9U112 C9 U11 2
C9U222 C9 U22 2
C9U332 C9 U33 2
C9U122 C9 U12 2
C9U132 C9 U13 2
C9U232 C9 U23 2
C10U111 C10 U11 1
C10U221 C10 U22 1
C10U331 C10 U33 1
C10U121 C10 U12 1
C10U131 C10 U13 1
C10U231 C10 U23 1
C10U112 C10 U11 2
C10U222 C10 U22 2
C10U332 C10 U33 2
C10U122 C10 U12 2
C10U132 C10 U13 2
C10U232 C10 U23 2
C11U111 C11 U11 1
C11U221 C11 U22 1
C11U331 C11 U33 1
C11U121 C11 U12 1
C11U131 C11 U13 1
C11U231 C11 U23 1
C11U112 C11 U11 2
C11U222 C11 U22 2
C11U332 C11 U33 2
C11U122 C11 U12 2
C11U132 C11 U13 2
C11U232 C11 U23 2
C12U111 C12 U11 1
C12U221 C12 U22 1
C12U331 C12 U33 1
C12U121 C12 U12 1
C12U131 C12 U13 1
C12U231 C12 U23 1
C12U112 C12 U11 2
C12U222 C12 U22 2
C12U332 C12 U33 2
C12U122 C12 U12 2
C12U132 C12 U13 2
C12U232 C12 U23 2
C13U111 C13 U11 1
C13U221 C13 U22 1
C13U331 C13 U33 1
C13U121 C13 U12 1
C13U131 C13 U13 1
C13U231 C13 U23 1
C13U112 C13 U11 2
C13U222 C13 U22 2
C13U332 C13 U33 2
C13U122 C13 U12 2
C13U132 C13 U13 2
C13U232 C13 U23 2
C14U111 C14 U11 1
C14U221 C14 U22 1
C14U331 C14 U33 1
C14U121 C14 U12 1
C14U131 C14 U13 1
C14U231 C14 U23 1
C14U112 C14 U11 2
C14U222 C14 U22 2
C14U332 C14 U33 2
C14U122 C14 U12 2
C14U132 C14 U13 2
C14U232 C14 U23 2
C15U111 C15 U11 1
C15U221 C15 U22 1
C15U331 C15 U33 1
C15U121 C15 U12 1
C15U131 C15 U13 1
C15U231 C15 U23 1
C15U112 C15 U11 2
C15U222 C15 U22 2
C15U332 C15 U33 2
C15U122 C15 U12 2
C15U132 C15 U13 2
C15U232 C15 U23 2
C16U111 C16 U11 1
C16U221 C16 U22 1
C16U331 C16 U33 1
C16U121 C16 U12 1
C16U131 C16 U13 1
C16U231 C16 U23 1
C16U112 C16 U11 2
C16U222 C16 U22 2
C16U332 C16 U33 2
C16U122 C16 U12 2
C16U132 C16 U13 2
C16U232 C16 U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
O1U111 0.0002(2) 0.0026(2)
O1U221 -0.0009(4) -0.0008(3)
O1U331 0.0005(3) 0.0008(2)
O1U121 0.0011(2) -0.0002(2)
O1U131 0.0005(2) 0.0005(2)
O1U231 0.0007(2) -0.0003(2)
O1U112 0.0005(3) -0.0005(3)
O1U222 -0.0019(3) -0.0011(3)
O1U332 0.0002(3) -0.0004(2)
O1U122 0.0004(2) 0.0007(2)
O1U132 0.0006(3) 0.0003(2)
O1U232 -0.00024(19) -0.0002(2)
O2U111 0.0010(3) 0.0036(3)
O2U221 0.0003(4) -0.0005(3)
O2U331 0.0006(3) 0.0005(3)
O2U121 0.0012(2) 0.0001(2)
O2U131 0.0000(2) -0.0002(2)
O2U231 0.0002(2) -0.0012(2)
O2U112 0.0005(3) 0.0003(3)
O2U222 -0.0022(3) -0.0035(3)
O2U332 -0.0002(3) -0.0008(3)
O2U122 0.0006(2) 0.0002(2)
O2U132 0.0002(2) -0.0001(2)
O2U232 -0.0005(2) -0.0013(2)
O3U111 0.0042(4) 0.0072(3)
O3U221 -0.0016(4) -0.0039(3)
O3U331 -0.0027(4) 0.0024(4)
O3U121 0.0007(3) -0.0011(3)
O3U131 -0.0010(3) -0.0016(3)
O3U231 -0.0004(3) -0.0012(3)
O3U112 0.0076(4) 0.0015(4)
O3U222 -0.0012(3) -0.0027(3)
O3U332 0.0141(4) 0.0023(6)
O3U122 0.0022(3) -0.0009(2)
O3U132 0.0100(3) 0.0008(4)
O3U232 0.0022(3) -0.0006(3)
O4U111 0.0016(4) 0.0071(4)
O4U221 -0.0006(4) 0.0023(3)
O4U331 -0.0016(3) -0.0023(4)
O4U121 -0.0001(3) -0.0054(3)
O4U131 -0.0007(3) 0.0000(3)
O4U231 -0.0002(3) -0.0018(3)
O4U112 0.0061(4) -0.0005(4)
O4U222 -0.0006(3) -0.0015(3)
O4U332 0.0048(4) -0.0002(4)
O4U122 -0.0008(3) -0.0012(2)
O4U132 0.0052(3) -0.0007(4)
O4U232 -0.0002(3) -0.0014(2)
O5U111 -0.0008(3) 0.0010(2)
O5U221 0.0003(5) 0.0023(4)
O5U331 -0.0025(3) 0.0008(3)
O5U121 0.0002(2) -0.0004(2)
O5U131 -0.0003(2) -0.0010(2)
O5U231 0.0000(3) -0.0001(3)
O5U112 0.0002(3) -0.0004(4)
O5U222 0.0039(3) 0.0040(3)
O5U332 0.0035(3) 0.0004(4)
O5U122 0.0007(2) 0.0008(2)
O5U132 0.0006(3) 0.0008(3)
O5U232 0.0029(3) 0.0023(3)
O6U111 -0.0009(3) 0.0064(3)
O6U221 0.0010(4) -0.0015(3)
O6U331 -0.0003(3) 0.0001(3)
O6U121 0.0014(2) 0.0011(2)
O6U131 0.0007(2) 0.0019(2)
O6U231 0.0016(3) 0.0010(2)
O6U112 0.0014(3) -0.0034(4)
O6U222 -0.0001(3) -0.0011(3)
O6U332 0.0012(3) -0.0010(3)
O6U122 -0.0011(2) 0.0022(2)
O6U132 -0.0004(3) 0.0002(3)
O6U232 -0.0002(2) -0.0012(2)
C1U111 0.0002(4) 0.0030(3)
C1U221 -0.0003(5) -0.0018(4)
C1U331 -0.0012(4) 0.0001(3)
C1U121 0.0018(3) -0.0010(3)
C1U131 -0.0007(3) 0.0000(3)
C1U231 0.0007(3) 0.0001(3)
C1U112 0.0001(5) -0.0012(4)
C1U222 0.0004(4) -0.0031(4)
C1U332 0.0002(4) -0.0002(4)
C1U122 0.0001(3) 0.0016(3)
C1U132 -0.0001(3) -0.0003(3)
C1U232 -0.0001(3) -0.0001(3)
C2U111 0.0011(4) 0.0044(4)
C2U221 0.0003(5) -0.0028(4)
C2U331 -0.0019(4) 0.0014(4)
C2U121 0.0005(3) 0.0012(3)
C2U131 0.0001(3) 0.0006(3)
C2U231 0.0002(3) -0.0007(3)
C2U112 0.0015(5) 0.0001(4)
C2U222 -0.0003(4) -0.0044(4)
C2U332 0.0000(4) 0.0006(4)
C2U122 0.0009(3) 0.0013(3)
C2U132 0.0005(4) 0.0007(3)
C2U232 0.0002(3) -0.0004(3)
C3U111 0.0012(4) 0.0065(4)
C3U221 -0.0007(5) -0.0013(4)
C3U331 -0.0012(4) -0.0007(4)
C3U121 0.0021(3) -0.0018(4)
C3U131 -0.0015(3) 0.0005(3)
C3U231 0.0015(3) -0.0014(3)
C3U112 0.0060(5) 0.0005(5)
C3U222 -0.0008(4) -0.0029(4)
C3U332 0.0018(4) 0.0011(4)
C3U122 -0.0009(3) 0.0000(3)
C3U132 0.0035(4) 0.0004(4)
C3U232 -0.0005(3) -0.0008(3)
C4U111 0.0009(4) 0.0064(4)
C4U221 -0.0007(5) -0.0036(4)
C4U331 -0.0003(4) 0.0023(4)
C4U121 0.0000(3) -0.0010(4)
C4U131 0.0011(3) 0.0004(3)
C4U231 0.0000(3) -0.0006(3)
C4U112 0.0029(5) 0.0012(5)
C4U222 -0.0001(3) -0.0021(3)
C4U332 0.0021(4) -0.0002(4)
C4U122 -0.0001(3) -0.0010(3)
C4U132 0.0019(4) 0.0002(4)
C4U232 0.0000(3) -0.0014(3)
C5U111 -0.0006(4) 0.0017(4)
C5U221 0.0006(5) 0.0005(4)
C5U331 -0.0025(4) -0.0016(4)
C5U121 0.0003(3) -0.0008(3)
C5U131 -0.0021(3) 0.0000(3)
C5U231 0.0004(3) -0.0011(3)
C5U112 0.0017(5) -0.0004(5)
C5U222 0.0011(4) 0.0002(4)
C5U332 0.0019(4) -0.0012(4)
C5U122 -0.0012(3) -0.0012(3)
C5U132 0.0007(4) -0.0006(4)
C5U232 0.0008(3) -0.0010(3)
C6U111 -0.0003(4) 0.0036(4)
C6U221 -0.0002(5) -0.0028(4)
C6U331 0.0003(4) 0.0003(4)
C6U121 -0.0001(3) -0.0004(3)
C6U131 0.0021(3) 0.0005(3)
C6U231 0.0000(3) -0.0001(3)
C6U112 -0.0003(5) -0.0001(5)
C6U222 0.0016(4) -0.0022(4)
C6U332 0.0011(4) -0.0001(4)
C6U122 0.0000(3) 0.0009(3)
C6U132 0.0014(3) 0.0008(4)
C6U232 -0.0001(3) -0.0008(3)
C7U111 0.0006(3) 0.0011(3)
C7U221 0.0006(5) -0.0002(4)
C7U331 -0.0015(4) 0.0021(4)
C7U121 0.0000(3) -0.0004(3)
C7U131 -0.0009(3) 0.0007(3)
C7U231 0.0002(3) -0.0017(3)
C7U112 0.0000(4) -0.0002(4)
C7U222 -0.0023(4) -0.0013(4)
C7U332 -0.0007(4) -0.0005(4)
C7U122 0.0003(3) 0.0002(3)
C7U132 0.0003(3) 0.0000(3)
C7U232 -0.0002(3) -0.0004(3)
C8U111 0.0002(4) 0.0014(4)
C8U221 0.0012(5) 0.0020(4)
C8U331 0.0003(4) 0.0009(4)
C8U121 0.0004(3) -0.0003(3)
C8U131 0.0003(3) 0.0000(3)
C8U231 0.0004(3) -0.0009(3)
C8U112 -0.0004(5) -0.0008(4)
C8U222 -0.0022(4) -0.0025(4)
C8U332 0.0003(5) -0.0010(4)
C8U122 0.0004(3) 0.0012(3)
C8U132 0.0003(4) -0.0002(3)
C8U232 0.0000(3) -0.0004(3)
C9U111 0.0008(3) 0.0009(4)
C9U221 0.0016(5) 0.0030(5)
C9U331 0.0006(4) 0.0003(4)
C9U121 -0.0001(3) -0.0016(3)
C9U131 0.0002(3) -0.0005(3)
C9U231 -0.0017(3) -0.0007(3)
C9U112 -0.0012(5) 0.0002(5)
C9U222 -0.0015(4) 0.0005(4)
C9U332 -0.0002(5) -0.0006(4)
C9U122 0.0009(3) 0.0005(3)
C9U132 0.0001(4) 0.0004(3)
C9U232 -0.0006(3) -0.0001(3)
C10U111 0.0009(4) 0.0011(4)
C10U221 0.0039(5) 0.0038(6)
C10U331 -0.0012(4) 0.0010(4)
C10U121 0.0000(3) 0.0017(3)
C10U131 -0.0007(3) 0.0000(3)
C10U231 -0.0013(4) -0.0010(4)
C10U112 -0.0001(5) 0.0004(5)
C10U222 -0.0019(5) 0.0014(4)
C10U332 -0.0010(4) -0.0007(5)
C10U122 0.0001(3) 0.0000(3)
C10U132 -0.0006(4) -0.0001(4)
C10U232 -0.0014(3) -0.0003(3)
C11U111 0.0023(4) 0.0026(4)
C11U221 0.0023(4) 0.0027(6)
C11U331 -0.0007(4) 0.0016(4)
C11U121 0.0008(3) 0.0004(3)
C11U131 -0.0008(3) 0.0014(3)
C11U231 -0.0005(3) -0.0018(4)
C11U112 0.0001(5) -0.0001(5)
C11U222 -0.0025(4) 0.0016(4)
C11U332 -0.0007(5) -0.0008(4)
C11U122 -0.0001(3) -0.0004(3)
C11U132 -0.0004(4) -0.0006(4)
C11U232 -0.0012(3) 0.0000(3)
C12U111 0.0008(3) 0.0021(4)
C12U221 0.0004(4) 0.0023(5)
C12U331 -0.0003(4) -0.0004(4)
C12U121 0.0004(3) -0.0010(3)
C12U131 -0.0003(3) -0.0001(3)
C12U231 -0.0010(3) -0.0004(3)
C12U112 -0.0002(5) -0.0010(4)
C12U222 -0.0018(4) 0.0003(4)
C12U332 -0.0001(4) 0.0002(4)
C12U122 0.0003(3) 0.0004(3)
C12U132 0.0003(3) -0.0006(3)
C12U232 -0.0016(3) 0.0000(3)
C13U111 0.0015(4) -0.0011(4)
C13U221 0.0009(4) 0.0015(6)
C13U331 0.0000(4) 0.0027(4)
C13U121 -0.0007(3) -0.0002(3)
C13U131 0.0003(3) 0.0001(3)
C13U231 -0.0003(3) -0.0010(3)
C13U112 0.0003(4) 0.0003(5)
C13U222 -0.0009(4) 0.0013(4)
C13U332 -0.0008(4) -0.0003(4)
C13U122 0.0006(3) -0.0001(3)
C13U132 -0.0001(3) -0.0005(3)
C13U232 -0.0003(3) -0.0001(3)
C14U111 0.0007(4) 0.0012(4)
C14U221 0.0004(4) 0.0005(6)
C14U331 -0.0004(4) 0.0000(4)
C14U121 -0.0005(3) -0.0010(4)
C14U131 0.0005(3) 0.0005(4)
C14U231 0.0009(3) -0.0016(4)
C14U112 -0.0005(5) -0.0005(5)
C14U222 -0.0007(4) 0.0016(5)
C14U332 0.0005(4) 0.0003(5)
C14U122 0.0003(3) -0.0003(3)
C14U132 -0.0004(4) -0.0003(4)
C14U232 -0.0008(3) 0.0008(3)
C15U111 0.0004(4) -0.0005(4)
C15U221 0.0019(4) 0.0018(7)
C15U331 0.0005(4) 0.0007(4)
C15U121 -0.0007(3) 0.0004(4)
C15U131 -0.0005(3) 0.0003(3)
C15U231 -0.0003(3) -0.0008(4)
C15U112 -0.0006(5) 0.0006(5)
C15U222 0.0009(5) 0.0013(5)
C15U332 0.0005(4) -0.0005(4)
C15U122 0.0000(3) 0.0002(3)
C15U132 0.0001(4) -0.0003(4)
C15U232 -0.0008(3) 0.0005(3)
C16U111 0.0020(4) 0.0008(4)
C16U221 0.0006(4) 0.0025(6)
C16U331 -0.0009(4) 0.0007(5)
C16U121 -0.0004(3) -0.0010(4)
C16U131 -0.0006(3) 0.0008(4)
C16U231 0.0000(4) -0.0019(4)
C16U112 0.0006(5) -0.0007(5)
C16U222 -0.0005(5) 0.0012(5)
C16U332 -0.0005(5) -0.0006(4)
C16U122 -0.0001(3) 0.0001(4)
C16U132 0.0004(4) -0.0003(4)
C16U232 -0.0015(3) 0.0002(3)