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Structure of the incommensurate phase of 4,4'-Dichlorobiphenyl sulfone at 90K

Authors:

Zuniga, F.J.; Perez-Mato, J.M.; Breczewski, T.

Journal:

Acta Cryst. B 49 1060-1068 (1993)

DOI:

https://doi.org/10.1107/S0108768193008195

B-IncStrDB ID: 942E2kSzE Entry date: 2010-11-08 Last revision: 2021-12-30

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Sulfone

Chemical data

Structural Formula: (Cl C6 H4)2 S O2 [ Help ]

Structural Formula Sum: C6 H4 Cl O S [ Help ]

Crystallographic data and experimental details

Modulation dimension: 1 [ Help ]

a: 20.20(2) Å [ Help ]

b: 4.910(2) Å [ Help ]

c: 12.054(9) Å [ Help ]

α: 90 ° [ Help ]

β: 90.02(4) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1195(2) Å3 [ Help ]

Z: 4 [ Help ]

Cell measurement temperature: 90 K [ Help ]

Crystal system: monoclinic [ Help ]

Superspace group name (WJJ): P:I 2/a:s -1 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0 0.780(2) 0

Refinement details

Modulation functions description: Displacive modulation:Fourier series. Up to 2nd-order harmonics. [ Help ]

Structure factors calc. details: Gaussian integration [ Help ]

R(obs): 0.042 [ Help ]

wR(obs): 0.061 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Symmetry multiplicity Occupancy x y z Uiso/equiv ADP type
S 4 1 0.25 0.1380(1) 0 0.015(1) Uani
Cl 8 1 0.03032(2) 0.9377(1) 0.15944(3) 0.028(1) Uani
O 8 1 0.22528(4) -0.0080(2) -0.0951(1) 0.020(1) Uani
C1 8 1 0.18652(4) 0.3583(2) 0.0448(1) 0.015(1) Uani
C2 8 1 0.1345(1) 0.4210(2) -0.0269(1) 0.019(1) Uani
C3 8 1 0.0861(1) 0.6010(3) 0.0079(1) 0.021(1) Uani
C4 8 1 0.0902(1) 0.7107(2) 0.1143(1) 0.020(1) Uani
C5 8 1 0.1414(1) 0.6460(2) 0.1861(1) 0.020(1) Uani
C6 8 1 0.1901(1) 0.4686(2) 0.1509(1) 0.018(1) Uani
H2 8 1 0.1330(8) 0.338(4) -0.099(1) 0.011(1) Uiso
H3 8 1 0.0484(8) 0.651(3) -0.036(1) 0.011(1) Uiso
H5 8 1 0.1419(8) 0.711(4) 0.257(1) 0.011(1) Uiso
H6 8 1 0.2273(8) 0.421(3) 0.201(1) 0.011(1) Uiso

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

Wave vector code q_x q_y q_z
1 0 0.780 0
2 0 1.560 0

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

Modulation code Atom site label Displacement axis Wave vector code
Sx1 S x 1
Sy2 S y 2
Sz1 S z 1
Clx1 Cl x 1
Clx2 Cl x 2
Cly1 Cl y 1
Cly2 Cl y 2
Clz1 Cl z 1
Clz2 Cl z 2
Ox1 O x 1
Ox2 O x 2
Oy1 O y 1
Oy2 O y 2
Oz1 O z 1
Oz2 O z 2
C1x1 C1 x 1
C1x2 C1 x 2
C1y1 C1 y 1
C1y2 C1 y 2
C1z1 C1 z 1
C1z2 C1 z 2
C2x1 C2 x 1
C2x2 C2 x 2
C2y1 C2 y 1
C2y2 C2 y 2
C2z1 C2 z 1
C2z2 C2 z 2
C3x1 C3 x 1
C3x2 C3 x 2
C3y1 C3 y 1
C3y2 C3 y 2
C3z1 C3 z 1
C3z2 C3 z 2
C4x1 C4 x 1
C4x2 C4 x 2
C4y1 C4 y 1
C4y2 C4 y 2
C4z1 C4 z 1
C4z2 C4 z 2
C5x1 C5 x 1
C5x2 C5 x 2
C5y1 C5 y 1
C5y2 C5 y 2
C5z1 C5 z 1
C5z2 C5 z 2
C6x1 C6 x 1
C6x2 C6 x 2
C6y1 C6 y 1
C6y2 C6 y 2
C6z1 C6 z 1
C6z2 C6 z 2
H2x1 H2 x 1
H2y1 H2 y 1
H2z1 H2 z 1
H3x1 H3 x 1
H3y1 H3 y 1
H3z1 H3 z 1
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 Amplitude Phase Cosine coefficient Sine coefficient
Sx1 0.00453(2) 0.888(1) 0.00345(2) 0.00293(3)
Sy2 0.0015(3) 0.23(3) 0.0002(3) -0.0015(3)
Sz1 0.02053(4) 0.3190(3) -0.00862(4) -0.01863(4)
Clx1 0.01112(2) -0.0583(3) 0.01038(2) 0.00398(2)
Clx2 0.0036(4) 0.50(2) -0.0036(4) -0.0000(5)
Cly1 0.0582(1) -0.1424(3) 0.0364(1) 0.0454(1)
Cly2 0.011(1) 0.44(2) -0.010(1) -0.004(1)
Clz1 0.01571(4) -0.1787(4) 0.00680(4) 0.01416(4)
Clz2 0.0029(7) 0.43(4) -0.0026(7) -0.0012(7)
Ox1 0.0065(1) 0.062(1) 0.00601(9) -0.00247(5)
Ox2 0.0007(1) 0.46(2) -0.0007(1) -0.00017(9)
Oy1 0.0145(2) 0.726(2) -0.0022(2) 0.0143(2)
Oy2 0.0025(5) 0.496(3) -0.0025(5) -0.00006(5)
Oz1 0.0220(1) -0.580(1) -0.0193(1) -0.0106(1)
Oz2 0.0004(2) 0.01(8) 0.0004(2) -0.0000(2)
C1x1 0.0042(1) 0.567(2) -0.00383(9) 0.00172(6)
C1x2 0.0003(1) 0.46(2) -0.0003(1) -0.00007(4)
C1y1 0.0169(3) 0.355(3) -0.0104(3) -0.0134(3)
C1y2 0.0008(7) 0.8(1) 0.0003(2) 0.0008(7)
C1z1 0.0188(1) 0.170(1) 0.0091(1) -0.0165(1)
C1z2 0.0008(2) 0.33(4) -0.0004(2) -0.0007(2)
C2x1 0.0030(1) 0.417(4) -0.00260(9) -0.00149(8)
C2x2 0.0006(2) 0.46(4) -0.0006(2) -0.0002(2)
C2y1 0.0370(3) 0.285(1) -0.0081(2) -0.0361(3)
C2y2 0.0039(6) 0.43(3) -0.0035(6) -0.0017(7)
C2z1 0.0163(1) 0.138(1) 0.0106(1) -0.0124(1)
C2z2 0.0018(3) -0.75(2) -0.0000(2) -0.0018(3)
C3x1 0.0057(1) 0.218(2) 0.00114(7) -0.0056(1)
C3x2 0.0010(2) 0.00(2) 0.0010(2) 0.0000(1)
C3y1 0.0498(3) 0.137(1) 0.0325(3) -0.0378(3)
C3y2 0.0069(6) 0.06(2) 0.0064(6) -0.0025(8)
C3z1 0.0152(1) 0.030(1) 0.0149(1) -0.0029(1)
C3z2 0.0020(3) -0.08(2) 0.0018(3) 0.0010(3)
C4x1 0.0078(1) 0.155(1) 0.00438(7) -0.00645(9)
C4x2 0.0019(1) -0.14(1) 0.0012(1) 0.0015(1)
C4y1 0.0415(3) 0.048(1) 0.0396(3) -0.0123(3)
C4y2 0.0065(6) -0.13(2) 0.0045(7) 0.0047(7)
C4z1 0.0166(1) -0.048(1) 0.0159(1) 0.0049(1)
C4z2 0.0023(3) -0.21(2) 0.0006(3) 0.0022(3)
C5x1 0.0080(1) 0.256(1) -0.00030(5) -0.0080(1)
C5x2 0.0015(2) -0.02(2) 0.0015(2) 0.0002(2)
C5y1 0.0210(3) 0.120(2) 0.0153(3) -0.0144(3)
C5y2 0.0046(7) -0.12(3) 0.0034(8) 0.0032(8)
C5z1 0.0187(1) -0.021(1) 0.0185(1) 0.0025(1)
C5z2 0.0017(2) -0.06(2) 0.0016(2) 0.0006(2)
C6x1 0.0066(1) 0.449(2) -0.0063(1) -0.00208(8)
C6x2 0.0009(2) 0.15(3) 0.0005(2) -0.0007(2)
C6y1 0.0097(3) 0.318(5) -0.0040(3) -0.0088(3)
C6y2 0.0009(7) 0.1(1) 0.0007(7) -0.0005(6)
C6z1 0.0200(1) 0.091(1) 0.0168(1) -0.0108(1)
C6z2 0.0010(2) 0.25(4) 0.0000(3) -0.0010(2)
H2x1 0.0010(9) 0.5(1) -0.0010(9) -0.0000(6)
H2y1 0.042(4) 0.35(2) -0.025(5) -0.034(4)
H2z1 0.019(2) 0.20(1) 0.006(1) -0.018(2)
H3x1 0.0071(9) 0.13(2) 0.0049(9) -0.0052(9)
H3y1 0.077(5) 0.10(1) 0.062(5) -0.045(5)
H3z1 0.017(2) -0.01(2) 0.017(2) 0.001(2)
H5x1 0.0120(9) 0.22(1) 0.0023(8) -0.0118(9)
H5y1 0.022(4) 0.15(3) 0.013(4) -0.018(4)
H5z1 0.025(2) -0.10(1) 0.020(2) 0.015(2)
H6x1 0.0091(9) 0.54(2) -0.0088(9) 0.002(1)
H6y1 0.013(4) 0.63(5) -0.009(4) 0.009(4)
H6z1 0.024(2) 0.13(1) 0.016(2) -0.018(2)