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The molecular structure of 2-phenylbenzimidazole: a new example of incommensurate modulated intramolecular torsion

Authors:

Zuniga, F. Javier; Palatinus, Lukas; Cabildo, Pilar; Claramunt, Rosa M.; Elguero, Jose

Journal:

Zeitschrift fur Kristallographie 221 281-287 (2006)

DOI:

http://dx.doi.org/10.1524/zkri.2006.221.4.281

B-IncStrDB ID: 3802E4VHpr Entry date: 2011-04-04 Last revision: 2021-12-22

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Chemical data

Common Name: 2-Phenylbenzimidazole [ Help ]

Formula moiety: C13 H10 N2 [ Help ]

Structural Formula Sum: C13 H10 N2 [ Help ]

Formula weight: 194.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/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,-x3+1/2,x4+1/2
3 -x1,-x2,-x3,-x4
4 x1,-x2,x3+1/2,-x4+1/2
5 x1+1/2,x2+1/2,x3,x4
6 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2
7 -x1+1/2,-x2+1/2,-x3,-x4
8 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2

a: 17.579(8) Å [ Help ]

b: 8.970(2) Å [ Help ]

c: 13.842(3) Å [ Help ]

α: 90 ° [ Help ]

β: 104.940(10) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 2108.9(12) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.368000 0.000000

Z: 8 [ Help ]

μ: 0.074 mm-1 [ Help ]

Absorption correction type: none [ Help ]

Refinement details

Total nb. of reflections: 18084 [ Help ]

Nb. of observed reflections: 1512 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 9.67 [ Help ]

wR(obs): 3.25 [ Help ]

R(all): 9.67 [ Help ]

wR(all): 3.25 [ Help ]

S(all): 3.09 [ Help ]

S(obs): 3.09 [ Help ]

Nb. of reflections: 1512 [ Help ]

Nb. of parameters: 201 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.001F2) [ Help ]

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0200 [ Help ]

Δ/σ(mean): 0.0030 [ Help ]

Δρ(max): 0.29 e_Å-3 [ Help ]

Δρ(min): -0.28 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
C8aa C 0.4687(4) 0.6517(7) 0.5557(7) Uani 0.037(5) 8 0.5 d ? ? ?
C9aa C 0.5169(4) 0.7806(7) 0.5786(7) Uani 0.111(17) 8 0.5 d ? ? ?
C10aa C 0.4880(4) 0.9045(7) 0.6155(7) Uani 0.15(4) 8 0.5 d ? ? ?
C11aa C 0.4169(4) 0.8977(7) 0.6342(7) Uani 0.08(4) 8 0.5 d ? ? ?
C12aa C 0.3698(4) 0.7824(7) 0.6063(7) Uani 0.05(3) 8 0.5 d ? ? ?
C13aa C 0.3919(4) 0.6598(7) 0.5673(7) Uani 0.046(14) 8 0.5 d ? ? ?
H9aa H 0.5712(4) 0.7842(7) 0.5686(7) Uani 0.16(3) 8 0.5 d ? ? ?
H10aa H 0.5187(4) 0.9995(7) 0.6287(7) Uani 0.26(6) 8 0.5 d ? ? ?
H11aa H 0.3984(4) 0.9814(7) 0.6702(7) Uani 0.09(7) 8 0.5 d ? ? ?
H12aa H 0.3152(4) 0.7881(7) 0.6150(7) Uani 0.05(5) 8 0.5 d ? ? ?
H13aa H 0.3526(4) 0.5776(7) 0.5475(7) Uani 0.08(2) 8 0.5 d ? ? ?
C1aa C 0.4973(4) 0.2916(5) 0.4447(6) Uani 0.028(11) 8 0.5 d ? ? ?
C2aa C 0.4852(4) 0.1618(5) 0.4125(6) Uani 0.05(2) 8 0.5 d ? ? ?
C3aa C 0.5410(4) 0.0912(5) 0.3797(6) Uani 0.05(3) 8 0.5 d ? ? ?
C4aa C 0.6149(4) 0.1492(5) 0.3873(6) Uani 0.06(3) 8 0.5 d ? ? ?
C5aa C 0.6281(4) 0.2946(5) 0.4211(6) Uani 0.06(2) 8 0.5 d ? ? ?
C6aa C 0.5679(4) 0.3691(5) 0.4511(6) Uani 0.029(10) 8 0.5 d ? ? ?
C7aa C 0.4988(4) 0.5201(5) 0.5097(6) Uani 0.034(3) 8 0.5 d ? ? ?
N1aa N 0.4534(4) 0.3935(5) 0.4855(6) Uani 0.041(6) 8 0.5 d ? ? ?
N2aa N 0.5647(4) 0.5076(5) 0.4876(6) Uani 0.038(6) 8 0.5 d ? ? ?
H2aa H 0.4332(4) 0.1167(5) 0.4129(6) Uani 0.08(2) 8 0.5 d ? ? ?
H3aa H 0.5269(4) -0.0089(5) 0.3484(6) Uani 0.08(4) 8 0.5 d ? ? ?
H4aa H 0.6569(4) 0.0887(5) 0.3691(6) Uani 0.10(4) 8 0.5 d ? ? ?
H5aa H 0.6796(4) 0.3442(5) 0.4239(6) Uani 0.10(3) 8 0.5 d ? ? ?
Hn1aa H 0.4000(4) 0.3593(5) 0.4889(6) Uani 0.076(10) 8 0.5 d ? ? ?
C8ba C 0.2850(5) 0.2151(10) 0.6314(4) Uani 0.029(4) 8 0.5 d ? ? ?
C9ba C 0.3552(5) 0.2797(10) 0.6803(4) Uani 0.033(8) 8 0.5 d ? ? ?
C10ba C 0.3830(5) 0.2547(10) 0.7765(4) Uani 0.039(19) 8 0.5 d ? ? ?
C11ba C 0.3444(5) 0.1660(10) 0.8281(4) Uani 0.04(3) 8 0.5 d ? ? ?
C12ba C 0.2784(5) 0.0939(10) 0.7766(4) Uani 0.034(19) 8 0.5 d ? ? ?
C13ba C 0.2475(5) 0.1204(10) 0.6817(4) Uani 0.032(9) 8 0.5 d ? ? ?
H9ba H 0.3860(5) 0.3450(10) 0.6457(4) Uani 0.049(14) 8 0.5 d ? ? ?
H10ba H 0.4340(5) 0.3036(10) 0.8106(4) Uani 0.06(3) 8 0.5 d ? ? ?
H11ba H 0.3642(5) 0.1540(10) 0.9022(4) Uani 0.06(4) 8 0.5 d ? ? ?
H12ba H 0.2515(5) 0.0187(10) 0.8097(4) Uani 0.05(3) 8 0.5 d ? ? ?
H13ba H 0.1967(5) 0.0698(10) 0.6488(4) Uani 0.048(14) 8 0.5 d ? ? ?
C1ba C 0.1813(3) 0.2414(10) 0.3696(4) Uani 0.041(10) 8 0.5 d ? ? ?
C2ba C 0.1216(3) 0.2229(10) 0.2836(4) Uani 0.06(2) 8 0.5 d ? ? ?
C3ba C 0.1267(3) 0.2857(10) 0.1939(4) Uani 0.07(3) 8 0.5 d ? ? ?
C4ba C 0.1927(3) 0.3709(10) 0.1914(4) Uani 0.08(3) 8 0.5 d ? ? ?
C5ba C 0.2554(3) 0.3880(10) 0.2802(4) Uani 0.069(17) 8 0.5 d ? ? ?
C6ba C 0.2501(3) 0.3313(10) 0.3699(4) Uani 0.041(9) 8 0.5 d ? ? ?
C7ba C 0.2568(3) 0.2409(10) 0.5255(4) Uani 0.027(3) 8 0.5 d ? ? ?
N1ba N 0.1865(3) 0.1979(10) 0.4627(4) Uani 0.042(6) 8 0.5 d ? ? ?
N2ba N 0.2964(3) 0.3241(10) 0.4659(4) Uani 0.034(6) 8 0.5 d ? ? ?
H2ba H 0.0741(3) 0.1633(10) 0.2863(4) Uani 0.09(3) 8 0.5 d ? ? ?
H3ba H 0.0834(3) 0.2697(10) 0.1319(4) Uani 0.09(4) 8 0.5 d ? ? ?
H4ba H 0.1950(3) 0.4191(10) 0.1271(4) Uani 0.11(3) 8 0.5 d ? ? ?
H5ba H 0.3050(3) 0.4418(10) 0.2794(4) Uani 0.10(2) 8 0.5 d ? ? ?
Hn1ba H 0.1412(3) 0.1381(10) 0.4729(4) Uani 0.070(10) 8 0.5 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
C8aa C 0.017(6) 0.023(5) 0.066(11) 0.011(4) 0.002(7) -0.016(6)
C9aa C 0.029(14) 0.096(10) 0.22(4) -0.040(9) 0.048(18) -0.105(16)
C10aa C 0.09(4) 0.094(15) 0.30(10) -0.073(18) 0.10(4) -0.15(3)
C11aa C 0.08(5) 0.05(2) 0.12(10) -0.01(3) 0.05(5) -0.06(4)
C12aa C 0.04(3) 0.04(2) 0.07(7) 0.01(2) 0.04(4) -0.01(3)
C13aa C 0.035(10) 0.014(13) 0.10(3) -0.009(9) 0.036(14) -0.010(17)
H9aa H 0.028(16) 0.180(18) 0.29(7) -0.059(14) 0.06(2) -0.14(3)
H10aa H 0.18(6) 0.15(2) 0.50(16) -0.14(3) 0.18(7) -0.25(5)
H11aa H 0.13(9) 0.06(4) 0.07(16) 0.03(4) 0.03(9) -0.05(7)
H12aa H 0.05(4) 0.08(4) 0.02(12) 0.03(3) 0.04(6) 0.03(5)
H13aa H 0.068(12) 0.03(2) 0.16(6) -0.035(12) 0.06(2) -0.01(3)
C1aa C 0.035(19) 0.030(8) 0.02(2) -0.011(9) 0.007(16) 0.001(10)
C2aa C 0.08(4) 0.037(11) 0.03(4) -0.029(15) 0.03(3) -0.008(18)
C3aa C 0.10(6) 0.029(16) 0.03(6) 0.00(2) 0.02(5) 0.00(3)
C4aa C 0.06(5) 0.06(2) 0.05(6) 0.03(3) 0.00(5) -0.02(3)
C5aa C 0.02(3) 0.079(19) 0.06(4) 0.005(19) 0.00(3) -0.04(2)
C6aa C 0.018(16) 0.037(9) 0.03(2) -0.003(10) -0.002(15) -0.008(11)
C7aa C 0.040(5) 0.030(4) 0.039(6) -0.003(4) 0.020(5) 0.001(4)
N1aa N 0.034(8) 0.049(6) 0.046(14) -0.014(6) 0.021(9) -0.008(7)
N2aa N 0.037(7) 0.038(7) 0.045(12) -0.017(6) 0.019(8) -0.015(8)
H2aa H 0.13(4) 0.073(13) 0.08(5) -0.074(19) 0.08(3) -0.04(2)
H3aa H 0.17(8) 0.03(2) 0.05(8) -0.02(3) 0.06(6) -0.01(4)
H4aa H 0.09(7) 0.11(3) 0.10(9) 0.05(4) 0.01(7) -0.04(4)
H5aa H 0.02(3) 0.14(3) 0.13(6) -0.02(2) 0.02(4) -0.09(3)
Hn1aa H 0.052(10) 0.097(10) 0.10(2) -0.039(8) 0.052(14) -0.043(13)
C8ba C 0.039(6) 0.027(8) 0.021(5) 0.013(5) 0.006(4) 0.010(5)
C9ba C 0.050(10) 0.021(19) 0.038(12) -0.007(10) 0.028(9) -0.003(11)
C10ba C 0.04(2) 0.04(5) 0.036(12) -0.01(2) 0.008(13) -0.021(16)
C11ba C 0.05(4) 0.05(6) 0.017(6) 0.02(3) 0.008(11) 0.002(13)
C12ba C 0.03(4) 0.04(4) 0.044(13) 0.02(2) 0.020(16) 0.026(18)
C13ba C 0.013(16) 0.032(15) 0.047(12) 0.010(11) 0.000(11) 0.017(11)
H9ba H 0.080(16) 0.01(2) 0.08(3) -0.003(17) 0.066(16) -0.006(19)
H10ba H 0.05(3) 0.04(8) 0.08(3) -0.01(4) 0.01(2) -0.05(3)
H11ba H 0.09(7) 0.06(11) 0.016(7) 0.05(6) 0.011(15) -0.003(19)
H12ba H 0.04(6) 0.04(5) 0.09(3) 0.04(4) 0.05(3) 0.04(3)
H13ba H 0.00(2) 0.03(2) 0.10(3) 0.021(17) -0.007(18) 0.012(18)
C1ba C 0.028(10) 0.05(3) 0.049(5) 0.002(14) 0.018(6) -0.014(8)
C2ba C 0.034(16) 0.10(6) 0.051(8) 0.00(2) 0.018(9) -0.030(14)
C3ba C 0.04(3) 0.12(8) 0.045(7) 0.02(4) 0.015(11) -0.024(15)
C4ba C 0.07(4) 0.12(7) 0.046(8) 0.01(4) 0.014(12) 0.008(19)
C5ba C 0.06(3) 0.09(4) 0.050(10) -0.01(3) 0.015(13) 0.017(16)
C6ba C 0.037(15) 0.04(2) 0.047(7) 0.001(14) 0.015(8) 0.003(9)
C7ba C 0.019(5) 0.020(6) 0.049(5) 0.012(4) 0.020(5) 0.001(5)
N1ba N 0.029(6) 0.050(15) 0.055(6) -0.006(8) 0.022(6) -0.009(8)
N2ba N 0.027(9) 0.031(10) 0.048(7) 0.001(8) 0.016(7) 0.004(8)
H2ba H 0.043(16) 0.16(8) 0.063(13) -0.03(3) 0.021(12) -0.05(2)
H3ba H 0.04(3) 0.18(12) 0.046(8) 0.03(5) 0.015(14) -0.04(2)
H4ba H 0.10(5) 0.17(9) 0.050(11) 0.01(5) 0.015(18) 0.03(3)
H5ba H 0.09(4) 0.14(4) 0.060(16) -0.05(3) 0.02(2) 0.03(2)
Hn1ba H 0.046(10) 0.10(2) 0.067(11) -0.037(13) 0.026(8) -0.011(13)

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
C8aax1 C8aa x 1
C8aay1 C8aa y 1
C8aaz1 C8aa z 1
C8aax2 C8aa x 2
C8aay2 C8aa y 2
C8aaz2 C8aa z 2
C9aax1 C9aa x 1
C9aay1 C9aa y 1
C9aaz1 C9aa z 1
C9aax2 C9aa x 2
C9aay2 C9aa y 2
C9aaz2 C9aa z 2
C10aax1 C10aa x 1
C10aay1 C10aa y 1
C10aaz1 C10aa z 1
C10aax2 C10aa x 2
C10aay2 C10aa y 2
C10aaz2 C10aa z 2
C11aax1 C11aa x 1
C11aay1 C11aa y 1
C11aaz1 C11aa z 1
C11aax2 C11aa x 2
C11aay2 C11aa y 2
C11aaz2 C11aa z 2
C12aax1 C12aa x 1
C12aay1 C12aa y 1
C12aaz1 C12aa z 1
C12aax2 C12aa x 2
C12aay2 C12aa y 2
C12aaz2 C12aa z 2
C13aax1 C13aa x 1
C13aay1 C13aa y 1
C13aaz1 C13aa z 1
C13aax2 C13aa x 2
C13aay2 C13aa y 2
C13aaz2 C13aa z 2
H9aax1 H9aa x 1
H9aay1 H9aa y 1
H9aaz1 H9aa z 1
H9aax2 H9aa x 2
H9aay2 H9aa y 2
H9aaz2 H9aa z 2
H10aax1 H10aa x 1
H10aay1 H10aa y 1
H10aaz1 H10aa z 1
H10aax2 H10aa x 2
H10aay2 H10aa y 2
H10aaz2 H10aa z 2
H11aax1 H11aa x 1
H11aay1 H11aa y 1
H11aaz1 H11aa z 1
H11aax2 H11aa x 2
H11aay2 H11aa y 2
H11aaz2 H11aa z 2
H12aax1 H12aa x 1
H12aay1 H12aa y 1
H12aaz1 H12aa z 1
H12aax2 H12aa x 2
H12aay2 H12aa y 2
H12aaz2 H12aa z 2
H13aax1 H13aa x 1
H13aay1 H13aa y 1
H13aaz1 H13aa z 1
H13aax2 H13aa x 2
H13aay2 H13aa y 2
H13aaz2 H13aa z 2
C1aax1 C1aa x 1
C1aay1 C1aa y 1
C1aaz1 C1aa z 1
C1aax2 C1aa x 2
C1aay2 C1aa y 2
C1aaz2 C1aa z 2
C2aax1 C2aa x 1
C2aay1 C2aa y 1
C2aaz1 C2aa z 1
C2aax2 C2aa x 2
C2aay2 C2aa y 2
C2aaz2 C2aa z 2
C3aax1 C3aa x 1
C3aay1 C3aa y 1
C3aaz1 C3aa z 1
C3aax2 C3aa x 2
C3aay2 C3aa y 2
C3aaz2 C3aa z 2
C4aax1 C4aa x 1
C4aay1 C4aa y 1
C4aaz1 C4aa z 1
C4aax2 C4aa x 2
C4aay2 C4aa y 2
C4aaz2 C4aa z 2
C5aax1 C5aa x 1
C5aay1 C5aa y 1
C5aaz1 C5aa z 1
C5aax2 C5aa x 2
C5aay2 C5aa y 2
C5aaz2 C5aa z 2
C6aax1 C6aa x 1
C6aay1 C6aa y 1
C6aaz1 C6aa z 1
C6aax2 C6aa x 2
C6aay2 C6aa y 2
C6aaz2 C6aa z 2
C7aax1 C7aa x 1
C7aay1 C7aa y 1
C7aaz1 C7aa z 1
C7aax2 C7aa x 2
C7aay2 C7aa y 2
C7aaz2 C7aa z 2
N1aax1 N1aa x 1
N1aay1 N1aa y 1
N1aaz1 N1aa z 1
N1aax2 N1aa x 2
N1aay2 N1aa y 2
N1aaz2 N1aa z 2
N2aax1 N2aa x 1
N2aay1 N2aa y 1
N2aaz1 N2aa z 1
N2aax2 N2aa x 2
N2aay2 N2aa y 2
N2aaz2 N2aa z 2
H2aax1 H2aa x 1
H2aay1 H2aa y 1
H2aaz1 H2aa z 1
H2aax2 H2aa x 2
H2aay2 H2aa y 2
H2aaz2 H2aa z 2
H3aax1 H3aa x 1
H3aay1 H3aa y 1
H3aaz1 H3aa z 1
H3aax2 H3aa x 2
H3aay2 H3aa y 2
H3aaz2 H3aa z 2
H4aax1 H4aa x 1
H4aay1 H4aa y 1
H4aaz1 H4aa z 1
H4aax2 H4aa x 2
H4aay2 H4aa y 2
H4aaz2 H4aa z 2
H5aax1 H5aa x 1
H5aay1 H5aa y 1
H5aaz1 H5aa z 1
H5aax2 H5aa x 2
H5aay2 H5aa y 2
H5aaz2 H5aa z 2
Hn1aax1 Hn1aa x 1
Hn1aay1 Hn1aa y 1
Hn1aaz1 Hn1aa z 1
Hn1aax2 Hn1aa x 2
Hn1aay2 Hn1aa y 2
Hn1aaz2 Hn1aa z 2
C8bax1 C8ba x 1
C8bay1 C8ba y 1
C8baz1 C8ba z 1
C8bax2 C8ba x 2
C8bay2 C8ba y 2
C8baz2 C8ba z 2
C9bax1 C9ba x 1
C9bay1 C9ba y 1
C9baz1 C9ba z 1
C9bax2 C9ba x 2
C9bay2 C9ba y 2
C9baz2 C9ba z 2
C10bax1 C10ba x 1
C10bay1 C10ba y 1
C10baz1 C10ba z 1
C10bax2 C10ba x 2
C10bay2 C10ba y 2
C10baz2 C10ba z 2
C11bax1 C11ba x 1
C11bay1 C11ba y 1
C11baz1 C11ba z 1
C11bax2 C11ba x 2
C11bay2 C11ba y 2
C11baz2 C11ba z 2
C12bax1 C12ba x 1
C12bay1 C12ba y 1
C12baz1 C12ba z 1
C12bax2 C12ba x 2
C12bay2 C12ba y 2
C12baz2 C12ba z 2
C13bax1 C13ba x 1
C13bay1 C13ba y 1
C13baz1 C13ba z 1
C13bax2 C13ba x 2
C13bay2 C13ba y 2
C13baz2 C13ba z 2
H9bax1 H9ba x 1
H9bay1 H9ba y 1
H9baz1 H9ba z 1
H9bax2 H9ba x 2
H9bay2 H9ba y 2
H9baz2 H9ba z 2
H10bax1 H10ba x 1
H10bay1 H10ba y 1
H10baz1 H10ba z 1
H10bax2 H10ba x 2
H10bay2 H10ba y 2
H10baz2 H10ba z 2
H11bax1 H11ba x 1
H11bay1 H11ba y 1
H11baz1 H11ba z 1
H11bax2 H11ba x 2
H11bay2 H11ba y 2
H11baz2 H11ba z 2
H12bax1 H12ba x 1
H12bay1 H12ba y 1
H12baz1 H12ba z 1
H12bax2 H12ba x 2
H12bay2 H12ba y 2
H12baz2 H12ba z 2
H13bax1 H13ba x 1
H13bay1 H13ba y 1
H13baz1 H13ba z 1
H13bax2 H13ba x 2
H13bay2 H13ba y 2
H13baz2 H13ba z 2
C1bax1 C1ba x 1
C1bay1 C1ba y 1
C1baz1 C1ba z 1
C1bax2 C1ba x 2
C1bay2 C1ba y 2
C1baz2 C1ba z 2
C2bax1 C2ba x 1
C2bay1 C2ba y 1
C2baz1 C2ba z 1
C2bax2 C2ba x 2
C2bay2 C2ba y 2
C2baz2 C2ba z 2
C3bax1 C3ba x 1
C3bay1 C3ba y 1
C3baz1 C3ba z 1
C3bax2 C3ba x 2
C3bay2 C3ba y 2
C3baz2 C3ba z 2
C4bax1 C4ba x 1
C4bay1 C4ba y 1
C4baz1 C4ba z 1
C4bax2 C4ba x 2
C4bay2 C4ba y 2
C4baz2 C4ba z 2
C5bax1 C5ba x 1
C5bay1 C5ba y 1
C5baz1 C5ba z 1
C5bax2 C5ba x 2
C5bay2 C5ba y 2
C5baz2 C5ba z 2
C6bax1 C6ba x 1
C6bay1 C6ba y 1
C6baz1 C6ba z 1
C6bax2 C6ba x 2
C6bay2 C6ba y 2
C6baz2 C6ba z 2
C7bax1 C7ba x 1
C7bay1 C7ba y 1
C7baz1 C7ba z 1
C7bax2 C7ba x 2
C7bay2 C7ba y 2
C7baz2 C7ba z 2
N1bax1 N1ba x 1
N1bay1 N1ba y 1
N1baz1 N1ba z 1
N1bax2 N1ba x 2
N1bay2 N1ba y 2
N1baz2 N1ba z 2
N2bax1 N2ba x 1
N2bay1 N2ba y 1
N2baz1 N2ba z 1
N2bax2 N2ba x 2
N2bay2 N2ba y 2
N2baz2 N2ba z 2
H2bax1 H2ba x 1
H2bay1 H2ba y 1
H2baz1 H2ba z 1
H2bax2 H2ba x 2
H2bay2 H2ba y 2
H2baz2 H2ba z 2
H3bax1 H3ba x 1
H3bay1 H3ba y 1
H3baz1 H3ba z 1
H3bax2 H3ba x 2
H3bay2 H3ba y 2
H3baz2 H3ba z 2
H4bax1 H4ba x 1
H4bay1 H4ba y 1
H4baz1 H4ba z 1
H4bax2 H4ba x 2
H4bay2 H4ba y 2
H4baz2 H4ba z 2
H5bax1 H5ba x 1
H5bay1 H5ba y 1
H5baz1 H5ba z 1
H5bax2 H5ba x 2
H5bay2 H5ba y 2
H5baz2 H5ba z 2
Hn1bax1 Hn1ba x 1
Hn1bay1 Hn1ba y 1
Hn1baz1 Hn1ba z 1
Hn1bax2 Hn1ba x 2
Hn1bay2 Hn1ba y 2
Hn1baz2 Hn1ba z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
C8aax1 0.0009(11) 0.0083(9)
C8aay1 -0.0010(18) -0.0103(15)
C8aaz1 0.0039(13) 0.0276(11)
C8aax2 -0.005(2) 0.001(2)
C8aay2 -0.006(4) 0.003(4)
C8aaz2 -0.0035(18) -0.0024(19)
C9aax1 0.0100(14) 0.0097(13)
C9aay1 -0.016(2) -0.0138(19)
C9aaz1 0.0280(18) 0.0408(16)
C9aax2 -0.002(3) 0.004(3)
C9aay2 -0.012(4) 0.000(4)
C9aaz2 0.001(3) -0.001(3)
C10aax1 0.015(2) 0.008(2)
C10aay1 -0.021(2) -0.0187(18)
C10aaz1 0.040(2) 0.044(2)
C10aax2 0.001(4) 0.006(4)
C10aay2 -0.010(4) 0.002(4)
C10aaz2 0.003(4) -0.002(4)
C11aax1 0.011(2) 0.005(2)
C11aay1 -0.013(3) -0.021(2)
C11aaz1 0.029(3) 0.035(2)
C11aax2 -0.001(4) 0.006(4)
C11aay2 -0.004(5) 0.009(5)
C11aaz2 0.000(4) -0.003(4)
C12aax1 0.0036(15) 0.0043(14)
C12aay1 0.003(3) -0.016(3)
C12aaz1 0.007(2) 0.023(2)
C12aax2 -0.004(3) 0.003(3)
C12aay2 0.001(6) 0.012(6)
C12aaz2 -0.004(3) -0.003(3)
C13aax1 -0.0017(11) 0.0058(10)
C13aay1 0.010(3) -0.011(2)
C13aaz1 -0.0060(17) 0.0190(15)
C13aax2 -0.006(2) 0.001(2)
C13aay2 0.000(5) 0.010(5)
C13aaz2 -0.006(3) -0.003(3)
H9aax1 0.0127(15) 0.0117(14)
H9aay1 -0.023(3) -0.013(3)
H9aaz1 0.036(2) 0.047(2)
H9aax2 -0.001(3) 0.004(3)
H9aay2 -0.016(6) -0.005(6)
H9aaz2 0.003(3) -0.001(3)
H10aax1 0.022(3) 0.009(3)
H10aay1 -0.030(2) -0.021(2)
H10aaz1 0.057(3) 0.054(3)
H10aax2 0.003(6) 0.008(5)
H10aay2 -0.014(5) 0.000(5)
H10aaz2 0.006(5) -0.001(5)
H11aax1 0.014(3) 0.003(3)
H11aay1 -0.020(3) -0.026(3)
H11aaz1 0.037(3) 0.038(3)
H11aax2 0.001(5) 0.007(5)
H11aay2 -0.004(6) 0.011(6)
H11aaz2 0.001(5) -0.003(5)
H12aax1 0.0017(16) 0.0025(15)
H12aay1 0.010(4) -0.017(4)
H12aaz1 0.000(3) 0.017(3)
H12aax2 -0.004(3) 0.003(3)
H12aay2 0.006(9) 0.017(8)
H12aaz2 -0.006(4) -0.004(4)
H13aax1 -0.0073(12) 0.0051(11)
H13aay1 0.022(3) -0.008(3)
H13aaz1 -0.022(2) 0.010(2)
H13aax2 -0.008(3) -0.001(3)
H13aay2 0.005(7) 0.013(7)
H13aaz2 -0.010(3) -0.004(3)
C1aax1 -0.0111(12) 0.0106(11)
C1aay1 0.0210(13) -0.0099(12)
C1aaz1 -0.0316(15) 0.0263(11)
C1aax2 0.000(2) -0.001(2)
C1aay2 0.007(3) 0.004(2)
C1aaz2 -0.003(2) 0.0007(15)
C2aax1 -0.0176(15) 0.0115(15)
C2aay1 0.0327(15) -0.0096(14)
C2aaz1 -0.0522(19) 0.0254(16)
C2aax2 -0.001(3) -0.001(3)
C2aay2 0.008(3) 0.004(2)
C2aaz2 -0.004(3) 0.001(2)
C3aax1 -0.0203(18) 0.0121(18)
C3aay1 0.0386(18) -0.0073(17)
C3aaz1 -0.061(2) 0.0252(19)
C3aax2 -0.002(3) -0.002(3)
C3aay2 0.006(3) 0.003(3)
C3aaz2 -0.003(3) 0.001(2)
C4aax1 -0.0168(16) 0.0117(16)
C4aay1 0.030(2) -0.005(2)
C4aaz1 -0.049(2) 0.0259(19)
C4aax2 -0.001(3) -0.002(3)
C4aay2 0.004(4) 0.003(4)
C4aaz2 -0.002(3) 0.000(3)
C5aax1 -0.0095(12) 0.0107(12)
C5aay1 0.017(2) -0.006(2)
C5aaz1 -0.0263(18) 0.0269(15)
C5aax2 0.000(2) -0.002(2)
C5aay2 0.003(4) 0.003(4)
C5aaz2 -0.001(3) -0.001(2)
C6aax1 -0.0065(10) 0.0101(9)
C6aay1 0.0126(15) -0.0079(15)
C6aaz1 -0.0170(14) 0.0271(10)
C6aax2 0.0007(19) -0.0011(18)
C6aay2 0.005(3) 0.004(3)
C6aaz2 -0.002(2) -0.0004(15)
C7aax1 0.0000(8) 0.0089(7)
C7aay1 -0.0006(12) -0.0112(11)
C7aaz1 0.0038(11) 0.0278(5)
C7aax2 0.0017(16) -0.0005(15)
C7aay2 0.007(2) 0.004(2)
C7aaz2 -0.0012(17) 0.0001(9)
N1aax1 -0.0067(9) 0.0097(8)
N1aay1 0.0114(13) -0.0121(12)
N1aaz1 -0.0175(13) 0.0268(8)
N1aax2 0.0006(18) -0.0006(17)
N1aay2 0.008(3) 0.004(2)
N1aaz2 -0.002(2) 0.0010(12)
N2aax1 0.0003(8) 0.0091(7)
N2aay1 0.0008(14) -0.0088(14)
N2aaz1 0.0044(12) 0.0280(8)
N2aax2 0.0018(16) -0.0008(15)
N2aay2 0.005(3) 0.004(3)
N2aaz2 -0.0007(18) -0.0008(12)
H2aax1 -0.0205(17) 0.0117(16)
H2aay1 0.0372(17) -0.0112(16)
H2aaz1 -0.061(2) 0.0249(18)
H2aax2 -0.002(3) -0.001(3)
H2aay2 0.009(3) 0.004(3)
H2aaz2 -0.004(3) 0.002(2)
H3aax1 -0.025(2) 0.013(2)
H3aay1 0.050(2) -0.0070(19)
H3aaz1 -0.077(3) 0.025(2)
H3aax2 -0.002(4) -0.002(4)
H3aay2 0.007(4) 0.003(3)
H3aaz2 -0.004(4) 0.001(3)
H4aax1 -0.0194(18) 0.0122(18)
H4aay1 0.032(3) -0.004(3)
H4aaz1 -0.057(3) 0.026(2)
H4aax2 -0.001(3) -0.002(3)
H4aay2 0.003(5) 0.003(5)
H4aaz2 -0.003(4) -0.001(3)
H5aax1 -0.0064(11) 0.0104(11)
H5aay1 0.012(3) -0.004(3)
H5aaz1 -0.0167(19) 0.0275(18)
H5aax2 0.001(2) -0.002(2)
H5aay2 0.002(5) 0.003(5)
H5aaz2 -0.001(3) -0.002(3)
Hn1aax1 -0.0091(10) 0.0099(9)
Hn1aay1 0.0150(17) -0.0138(16)
Hn1aaz1 -0.0248(15) 0.0263(12)
Hn1aax2 0.0001(19) -0.0004(18)
Hn1aay2 0.010(3) 0.004(3)
Hn1aaz2 -0.003(2) 0.0018(18)
C8bax1 -0.0006(12) 0.0120(8)
C8bay1 0.003(2) -0.0145(17)
C8baz1 0.0040(8) 0.0322(5)
C8bax2 0.0000(16) 0.0012(18)
C8bay2 0.006(3) -0.001(3)
C8baz2 -0.0010(11) 0.0060(11)
C9bax1 -0.0026(14) 0.0111(10)
C9bay1 0.007(3) -0.011(2)
C9baz1 0.0074(15) 0.0316(11)
C9bax2 0.0018(19) 0.001(2)
C9bay2 -0.001(4) -0.002(5)
C9baz2 -0.002(2) 0.007(2)
C10bax1 -0.0041(19) 0.0098(14)
C10bay1 0.004(4) -0.003(3)
C10baz1 0.0073(19) 0.0327(13)
C10bax2 0.001(3) 0.001(3)
C10bay2 -0.001(6) -0.003(6)
C10baz2 -0.002(2) 0.007(3)
C11bax1 -0.004(2) 0.0093(17)
C11bay1 -0.003(4) 0.001(3)
C11baz1 0.0039(14) 0.0345(10)
C11bax2 -0.001(3) 0.000(3)
C11bay2 0.004(7) -0.003(7)
C11baz2 -0.001(2) 0.006(2)
C12bax1 -0.002(2) 0.0103(15)
C12bay1 -0.006(3) -0.003(2)
C12baz1 0.0006(13) 0.0355(10)
C12bax2 -0.003(3) 0.000(3)
C12bay2 0.010(5) -0.002(5)
C12baz2 -0.001(2) 0.005(2)
C13bax1 -0.0001(14) 0.0116(10)
C13bay1 -0.003(2) -0.0105(19)
C13baz1 0.0006(12) 0.0343(9)
C13bax2 -0.002(2) 0.001(2)
C13bay2 0.011(4) -0.001(4)
C13baz2 -0.0005(19) 0.0053(19)
H9bax1 -0.0029(14) 0.0114(11)
H9bay1 0.012(3) -0.013(2)
H9baz1 0.010(2) 0.0303(15)
H9bax2 0.003(2) 0.002(2)
H9bay2 -0.005(5) -0.002(5)
H9baz2 -0.002(3) 0.007(3)
H10bax1 -0.006(2) 0.0091(17)
H10bay1 0.007(4) -0.001(4)
H10baz1 0.010(3) 0.032(2)
H10bax2 0.003(3) 0.001(3)
H10bay2 -0.006(8) -0.004(8)
H10baz2 -0.002(4) 0.007(4)
H11bax1 -0.005(3) 0.008(2)
H11bay1 -0.005(5) 0.007(4)
H11baz1 0.0039(18) 0.0351(13)
H11bax2 -0.001(4) 0.000(4)
H11bay2 0.004(9) -0.004(9)
H11baz2 -0.001(2) 0.006(2)
H12bax1 -0.001(2) 0.0101(18)
H12bay1 -0.010(4) 0.000(3)
H12baz1 -0.0020(18) 0.0372(14)
H12bax2 -0.005(3) 0.000(4)
H12bay2 0.014(6) -0.002(6)
H12baz2 0.000(3) 0.005(3)
H13bax1 0.0013(15) 0.0122(11)
H13bay1 -0.006(3) -0.013(2)
H13baz1 -0.0019(19) 0.0348(14)
H13bax2 -0.004(2) 0.000(2)
H13bay2 0.016(5) 0.000(5)
H13baz2 0.000(3) 0.005(3)
C1bax1 0.0045(11) 0.0111(10)
C1bay1 0.003(3) -0.017(2)
C1baz1 -0.0007(9) 0.0361(8)
C1bax2 -0.0004(15) 0.001(2)
C1bay2 0.006(5) -0.003(5)
C1baz2 -0.0034(13) 0.0038(15)
C2bax1 0.0069(15) 0.0099(13)
C2bay1 0.002(4) -0.016(3)
C2baz1 -0.0030(14) 0.0372(11)
C2bax2 -0.001(2) 0.000(3)
C2bay2 0.010(7) -0.004(7)
C2baz2 -0.0036(19) 0.004(2)
C3bax1 0.0092(19) 0.0082(16)
C3bay1 0.004(5) -0.015(4)
C3baz1 -0.0014(14) 0.0369(12)
C3bax2 0.000(3) 0.000(3)
C3bay2 0.012(9) -0.005(8)
C3baz2 -0.003(2) 0.004(2)
C4bax1 0.0090(19) 0.0078(17)
C4bay1 0.008(5) -0.014(3)
C4baz1 0.0027(13) 0.0355(10)
C4bax2 0.001(3) 0.000(4)
C4bay2 0.011(8) -0.007(8)
C4baz2 -0.0015(19) 0.003(2)
C5bax1 0.0066(16) 0.0090(14)
C5bay1 0.009(4) -0.015(2)
C5baz1 0.0052(12) 0.0343(9)
C5bax2 0.001(2) 0.001(3)
C5bay2 0.006(6) -0.007(6)
C5baz2 -0.0013(18) 0.0019(19)
C6bax1 0.0042(12) 0.0107(11)
C6bay1 0.006(3) -0.0169(18)
C6baz1 0.0036(9) 0.0346(7)
C6bax2 0.0005(17) 0.001(2)
C6bay2 0.004(4) -0.005(4)
C6baz2 -0.0021(13) 0.0025(14)
C7bax1 0.0001(7) 0.0135(7)
C7bay1 0.0032(19) -0.0194(10)
C7baz1 0.0017(7) 0.0348(5)
C7bax2 -0.0003(9) 0.0016(19)
C7bay2 0.000(3) -0.002(3)
C7baz2 -0.0034(9) 0.0034(10)
N1bax1 0.0019(8) 0.0128(8)
N1bay1 0.001(2) -0.0188(16)
N1baz1 -0.0017(9) 0.0362(7)
N1bax2 -0.0008(11) 0.001(2)
N1bay2 0.003(4) -0.002(4)
N1baz2 -0.0040(13) 0.0042(15)
N2bax1 0.0015(9) 0.0122(8)
N2bay1 0.007(2) -0.0182(13)
N2baz1 0.0050(9) 0.0338(7)
N2bax2 0.0005(13) 0.001(2)
N2bay2 0.000(3) -0.004(3)
N2baz2 -0.0023(13) 0.0023(14)
H2bax1 0.0070(15) 0.0102(13)
H2bay1 0.000(4) -0.016(4)
H2baz1 -0.0060(18) 0.0382(15)
H2bax2 -0.001(2) 0.000(3)
H2bay2 0.011(8) -0.003(8)
H2baz2 -0.004(2) 0.005(3)
H3bax1 0.011(2) 0.0073(19)
H3bay1 0.004(6) -0.014(5)
H3baz1 -0.0032(17) 0.0378(14)
H3bax2 0.000(3) -0.001(4)
H3bay2 0.015(10) -0.006(10)
H3baz2 -0.003(2) 0.004(3)
H4bax1 0.011(2) 0.007(2)
H4bay1 0.009(5) -0.013(4)
H4baz1 0.0038(15) 0.0354(12)
H4bax2 0.001(3) 0.000(4)
H4bay2 0.012(9) -0.008(9)
H4baz2 -0.001(2) 0.002(2)
H5bax1 0.0065(17) 0.0087(16)
H5bay1 0.011(4) -0.015(3)
H5baz1 0.0082(15) 0.0332(11)
H5bax2 0.002(3) 0.001(3)
H5bay2 0.005(6) -0.008(6)
H5baz2 -0.001(2) 0.001(2)
Hn1bax1 0.0018(9) 0.0133(9)
Hn1bay1 -0.001(3) -0.019(2)
Hn1baz1 -0.0046(13) 0.0372(10)
Hn1bax2 -0.0015(14) 0.001(2)
Hn1bay2 0.004(5) -0.001(5)
Hn1baz2 -0.0048(19) 0.005(2)