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Une \étude cristallographique: superspace description of a commensurate composite cocrystal of 4,4'-dinitrobiphenyl and biphenyl

Authors:

Rekis, Toms; Ramakrishnan, Sitaram; Kotla, Surya Rohith; Bao, Jin-Ke; Eisele, Claudio; Schonleber, Andreas; Noohinejad, Leila; Paulmann, Carsten; Tolkiehnb, Martin; van Smaalen, Sander

Journal:

CrystEngComm 24 512-517 (2022)

DOI:

https://doi.org/10.1039/d1ce01223a

B-IncStrDB ID: PLP3CwHT9Jn Entry date: 2023-12-26 Last revision: 2023-12-27

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100K_C2

Chemical data

Full Name: 4,4'-dinitrobiphenyl:biphenyl [ Help ]

Structural Formula Sum: C10 H7 N1 O2 [ Help ]

Formula weight: 173.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2(α0γ)0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 19.7947(4) Å [ Help ]

b: 9.4219(2) Å [ Help ]

c: 3.58260(10) Å [ Help ]

α: 90.0000(16) ° [ Help ]

β: 98.7506(16) ° [ Help ]

γ: 90.0000(17) ° [ Help ]

Volume: 660.39(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 0.333333

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1-st subsystem [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0
0.0 0.0 0.0 1.0

Subsystem code: 2 [ Help ]

Subsystem description: 2-nd subsystem [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0
0.0 0.0 1.0 0.0

Z: 2 [ Help ]

Cell determination reflection Nb.: 3605 [ Help ]

θ(min) for cell determination: 2.67 ° [ Help ]

θ(max) for cell determination: 23.9 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 0.031 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.224 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 4533 [ Help ]

Nb. of observed reflections: 4021 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0539 [ Help ]

wR(obs): 0.0732 [ Help ]

R(all): 0.0562 [ Help ]

wR(all): 0.0734 [ Help ]

S(all): 4.14 [ Help ]

S(obs): 4.40 [ Help ]

Nb. of reflections: 4533 [ Help ]

Nb. of parameters: 243 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 1 [ Help ]

Weighting scheme: sigma [ Help ]

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

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0051 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 0.32 e_Å-3 [ Help ]

Δρ(min): -0.20 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Absolute structure remarks: 2114 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 Subsystem
O1 O 0.78330(5) 0.4028(3) 0.9133(3) Uani 0.0579(3) 4 1 d . . . 1
O2 O 0.78409(5) 0.6083(3) 0.6472(4) Uani 0.0616(4) 4 1 d . . . 1
N1 N 0.75390(6) 0.5050(3) 0.7500(4) Uani 0.0505(4) 4 1 d . . . 1
C1 C 0.67885(7) 0.5042(3) 0.6756(4) Uani 0.0477(4) 4 1 d . . . 1
C2 C 0.64486(7) 0.3811(3) 0.7461(4) Uani 0.0483(4) 4 1 d . . . 1
C3 C 0.57387(7) 0.3814(3) 0.6746(4) Uani 0.0473(4) 4 1 d . . . 1
C4 C 0.53790(6) 0.5027(4) 0.5374(4) Uani 0.0467(4) 4 1 d . . . 1
C5 C 0.64543(7) 0.6267(3) 0.5386(4) Uani 0.0492(4) 4 1 d . . . 1
C6 C 0.57446(7) 0.6251(3) 0.4719(4) Uani 0.0478(4) 4 1 d . . . 1
H1c2 H 0.669613 0.297819 0.841583 Uiso 0.058 4 1 d . . . 1
H1c3 H 0.549226 0.297065 0.720215 Uiso 0.0568 4 1 d . . . 1
H1c5 H 0.670514 0.710208 0.490952 Uiso 0.059 4 1 d . . . 1
H1c6 H 0.550094 0.709245 0.379483 Uiso 0.0574 4 1 d . . . 1
C7 C 0.00671(10) 0.502418 0.5704(2) Uani 0.0477(6) 4 1 d . . . 2
C8 C -0.04675(11) 0.4966(4) 0.6420(2) Uani 0.0521(7) 4 1 d . . . 2
C9 C 0.07347(11) 0.5073(4) 0.6359(2) Uani 0.0532(7) 4 1 d . . . 2
C10 C 0.08550(11) 0.5073(4) 0.7666(2) Uani 0.0557(7) 4 1 d . . . 2
C11 C -0.03421(11) 0.4965(4) 0.7723(2) Uani 0.0545(7) 4 1 d . . . 2
C12 C 0.03213(11) 0.5016(4) 0.8357(2) Uani 0.0531(7) 4 1 d . . . 2
H1c8 H -0.093081 0.492675 0.599845 Uiso 0.0626 4 1 d . . . 2
H1c9 H 0.111387 0.510596 0.589918 Uiso 0.0639 4 1 d . . . 2
H1c10 H 0.131652 0.511424 0.809677 Uiso 0.0669 4 1 d . . . 2
H1c11 H -0.071791 0.49278 0.819138 Uiso 0.0654 4 1 d . . . 2
H1c12 H 0.040881 0.50112 0.926055 Uiso 0.0638 4 1 d . . . 2

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
O1 O 0.0510(5) 0.0610(6) 0.0611(6) 0.0059(5) 0.0064(4) 0.0014(5)
O2 O 0.0514(5) 0.0605(6) 0.0749(7) -0.0049(5) 0.0156(5) 0.0011(6)
N1 N 0.0498(5) 0.0534(6) 0.0488(7) 0.0012(6) 0.0093(5) -0.0054(5)
C1 C 0.0487(6) 0.0519(7) 0.0433(6) 0.0009(6) 0.0089(5) -0.0032(6)
C2 C 0.0544(7) 0.0471(7) 0.0442(7) 0.0036(6) 0.0096(5) -0.0007(6)
C3 C 0.0523(6) 0.0456(7) 0.0447(7) -0.0001(6) 0.0092(5) 0.0005(6)
C4 C 0.0500(7) 0.0488(7) 0.0419(7) 0.0003(7) 0.0093(5) -0.0026(6)
C5 C 0.0521(6) 0.0487(7) 0.0481(7) -0.0029(6) 0.0120(5) -0.0024(6)
C6 C 0.0524(7) 0.0464(7) 0.0452(7) 0.0011(6) 0.0092(5) -0.0001(6)
C7 C 0.0471(9) 0.0401(9) 0.0567(12) 0.0012(10) 0.0108(8) 0.0016(10)
C8 C 0.0450(9) 0.0530(11) 0.0588(14) -0.0013(11) 0.0090(9) -0.0023(11)
C9 C 0.0474(10) 0.0533(11) 0.0600(14) -0.0001(12) 0.0115(9) 0.0019(12)
C10 C 0.0484(10) 0.0576(12) 0.0608(14) 0.0007(13) 0.0071(9) 0.0034(12)
C11 C 0.0516(10) 0.0540(11) 0.0606(14) 0.0010(12) 0.0167(10) -0.0003(12)
C12 C 0.0584(11) 0.0478(10) 0.0536(13) 0.0013(12) 0.0102(10) 0.0019(11)

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
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
N1x1 N1 x 1
N1y1 N1 y 1
N1z1 N1 z 1
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1
C4x1 C4 x 1
C4y1 C4 y 1
C4z1 C4 z 1
C5x1 C5 x 1
C5y1 C5 y 1
C5z1 C5 z 1
C6x1 C6 x 1
C6y1 C6 y 1
C6z1 C6 z 1
H1c2x1 H1c2 x 1
H1c2y1 H1c2 y 1
H1c2z1 H1c2 z 1
H1c3x1 H1c3 x 1
H1c3y1 H1c3 y 1
H1c3z1 H1c3 z 1
H1c5x1 H1c5 x 1
H1c5y1 H1c5 y 1
H1c5z1 H1c5 z 1
H1c6x1 H1c6 x 1
H1c6y1 H1c6 y 1
H1c6z1 H1c6 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
O1x1 0.02944(6) -0.02473(7)
O1y1 -0.00421(16) -0.00310(16)
O1z1 -0.0174(4) -0.0089(4)
O2x1 0.01143(6) -0.03581(7)
O2y1 0.00146(15) -0.00289(17)
O2z1 0.0180(4) -0.0159(5)
N1x1 0.01893(6) -0.03275(7)
N1y1 -0.0013(2) -0.0018(2)
N1z1 0.0027(4) -0.0096(5)
C1x1 0.01366(7) -0.03517(8)
C1y1 -0.0012(2) -0.0021(2)
C1z1 0.0071(5) -0.0183(5)
C2x1 0.01884(9) -0.03329(10)
C2y1 -0.0001(2) -0.0032(2)
C2z1 0.0147(5) -0.0294(5)
C3x1 0.01385(8) -0.03567(9)
C3y1 -0.0011(2) -0.0030(2)
C3z1 0.0151(5) -0.0404(5)
C4x1 0.00289(7) -0.03761(9)
C4y1 -0.0020(2) -0.0007(2)
C4z1 0.0035(4) -0.0356(5)
C5x1 0.00290(9) -0.03710(10)
C5y1 -0.0017(2) -0.0002(2)
C5z1 0.0036(5) -0.0138(5)
C6x1 -0.00219(8) -0.03702(9)
C6y1 -0.0020(2) 0.0004(2)
C6z1 0.0014(5) -0.0210(5)
H1c2x1 0.0254 -0.0292
H1c2y1 0.001 -0.0039
H1c2z1 0.0208 -0.0286
H1c3x1 0.0175 -0.0345
H1c3y1 -0.0006 -0.0039
H1c3z1 0.0244 -0.0499
H1c5x1 -0.0009 -0.0369
H1c5y1 -0.0013 0.0005
H1c5z1 0.004 -0.0056
H1c6x1 -0.0092 -0.0355
H1c6y1 -0.0016 0.0018
H1c6z1 -0.0004 -0.0162

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
O2U111 O2 U11 1
O2U221 O2 U22 1
O2U331 O2 U33 1
O2U121 O2 U12 1
O2U131 O2 U13 1
O2U231 O2 U23 1
N1U111 N1 U11 1
N1U221 N1 U22 1
N1U331 N1 U33 1
N1U121 N1 U12 1
N1U131 N1 U13 1
N1U231 N1 U23 1
C1U111 C1 U11 1
C1U221 C1 U22 1
C1U331 C1 U33 1
C1U121 C1 U12 1
C1U131 C1 U13 1
C1U231 C1 U23 1
C2U111 C2 U11 1
C2U221 C2 U22 1
C2U331 C2 U33 1
C2U121 C2 U12 1
C2U131 C2 U13 1
C2U231 C2 U23 1
C3U111 C3 U11 1
C3U221 C3 U22 1
C3U331 C3 U33 1
C3U121 C3 U12 1
C3U131 C3 U13 1
C3U231 C3 U23 1
C4U111 C4 U11 1
C4U221 C4 U22 1
C4U331 C4 U33 1
C4U121 C4 U12 1
C4U131 C4 U13 1
C4U231 C4 U23 1
C5U111 C5 U11 1
C5U221 C5 U22 1
C5U331 C5 U33 1
C5U121 C5 U12 1
C5U131 C5 U13 1
C5U231 C5 U23 1
C6U111 C6 U11 1
C6U221 C6 U22 1
C6U331 C6 U33 1
C6U121 C6 U12 1
C6U131 C6 U13 1
C6U231 C6 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
O1U111 0 0.0041(7)
O1U221 0 0.0012(8)
O1U331 0 0.0047(8)
O1U121 0 0.0009(7)
O1U131 0 0.0012(6)
O1U231 0 -0.0023(7)
O2U111 0 0.0007(7)
O2U221 0 0.0063(8)
O2U331 0 0.0076(10)
O2U121 0 -0.0007(7)
O2U131 0 -0.0004(7)
O2U231 0 0.0035(8)
N1U111 0 0.0036(7)
N1U221 0 0.0033(8)
N1U331 0 0.0030(8)
N1U121 0 -0.0006(9)
N1U131 0 0.0009(6)
N1U231 0 -0.0012(8)
C1U111 0 0.0044(8)
C1U221 0 0.0020(8)
C1U331 0 0.0015(9)
C1U121 0 -0.0004(10)
C1U131 0 0.0017(7)
C1U231 0 -0.0007(9)
C2U111 0 0.0049(10)
C2U221 0 -0.0007(9)
C2U331 0 0.0022(9)
C2U121 0 -0.0001(9)
C2U131 0 0.0027(7)
C2U231 0 -0.0002(8)
C3U111 0 0.0031(9)
C3U221 0 0.0022(9)
C3U331 0 -0.0012(9)
C3U121 0 0.0003(9)
C3U131 0 0.0010(7)
C3U231 0 -0.0004(8)
C4U111 0 0.0012(7)
C4U221 0 0.0014(8)
C4U331 0 -0.0002(8)
C4U121 0 0.0006(9)
C4U131 0 0.0005(6)
C4U231 0 -0.0004(8)
C5U111 0 -0.0001(9)
C5U221 0 0.0016(9)
C5U331 0 0.0010(10)
C5U121 0 -0.0004(9)
C5U131 0 -0.0017(7)
C5U231 0 0.0014(8)
C6U111 0 0.0002(9)
C6U221 0 0.0003(9)
C6U331 0 -0.0018(9)
C6U121 0 -0.0004(9)
C6U131 0 -0.0011(7)
C6U231 0 -0.0002(8)

20K_C1

Chemical data

Full Name: 4,4'-dinitrobiphenyl:biphenyl [ Help ]

Structural Formula Sum: C10 H7 N1 O2 [ Help ]

Formula weight: 173.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: C1(αβγ)0 [ 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,x4

a: 19.7858(8) Å [ Help ]

b: 9.3970(5) Å [ Help ]

c: 3.5684(2) Å [ Help ]

α: 89.986(4) ° [ Help ]

β: 98.729(4) ° [ Help ]

γ: 89.982(4) ° [ Help ]

Volume: 655.78(6) 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 0.333333

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1-st subsystem [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0
0.0 0.0 0.0 1.0

Subsystem code: 2 [ Help ]

Subsystem description: 2-nd subsystem [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0
0.0 0.0 1.0 0.0

Z: 2 [ Help ]

Cell determination reflection Nb.: 3611 [ Help ]

θ(min) for cell determination: 3.38 ° [ Help ]

θ(max) for cell determination: 23.94 ° [ Help ]

Cell measurement temperature: 20 K [ Help ]

μ: 0.032 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.949 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 8018 [ Help ]

Nb. of observed reflections: 7100 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0479 [ Help ]

wR(obs): 0.0622 [ Help ]

R(all): 0.0537 [ Help ]

wR(all): 0.0625 [ Help ]

S(all): 3.73 [ Help ]

S(obs): 3.96 [ Help ]

Nb. of reflections: 8018 [ Help ]

Nb. of parameters: 483 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

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

Refinement of hydrogen atoms: constr [ Help ]

Δ/σ(max): 0.0036 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 0.45 e_Å-3 [ Help ]

Δρ(min): -0.34 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Absolute structure remarks: 3694 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 Subsystem
O1_1 O 0.78371(13) 0.4024(2) 0.9163(7) Uani 0.0248(3) 2 1 d . . . 1
O1_2 O -0.78345(12) 0.4023(2) -0.9169(7) Uani 0.0253(3) 2 1 d . . . 1
O2_1 O 0.78448(13) 0.6084(2) 0.6449(8) Uani 0.0259(3) 2 1 d . . . 1
O2_2 O -0.78419(13) 0.6084(2) -0.6469(8) Uani 0.0265(3) 2 1 d . . . 1
N1_1 N 0.75437(13) 0.5047(3) 0.7517(8) Uani 0.0198(3) 2 1 d . . . 1
N1_2 N -0.75398(13) 0.5052(3) -0.7505(8) Uani 0.0200(3) 2 1 d . . . 1
C1_1 C 0.67948(14) 0.5036(3) 0.6773(8) Uani 0.0190(4) 2 1 d . . . 1
C1_2 C -0.67903(14) 0.5039(3) -0.6764(8) Uani 0.0192(4) 2 1 d . . . 1
C2_1 C 0.64531(13) 0.3801(3) 0.7467(8) Uani 0.0200(4) 2 1 d . . . 1
C2_2 C -0.64492(13) 0.3797(3) -0.7476(8) Uani 0.0196(4) 2 1 d . . . 1
C3_1 C 0.57424(14) 0.3808(3) 0.6743(8) Uani 0.0190(4) 2 1 d . . . 1
C3_2 C -0.57382(13) 0.3805(3) -0.6750(8) Uani 0.0191(4) 2 1 d . . . 1
C4_1 C 0.53807(14) 0.5025(3) 0.5371(8) Uani 0.0187(4) 2 1 d . . . 1
C4_2 C -0.53785(14) 0.5022(3) -0.5374(8) Uani 0.0185(4) 2 1 d . . . 1
C5_1 C 0.64552(14) 0.6270(3) 0.5374(8) Uani 0.0201(4) 2 1 d . . . 1
C5_2 C -0.64530(14) 0.6270(3) -0.5386(8) Uani 0.0202(4) 2 1 d . . . 1
C6_1 C 0.57477(14) 0.6254(3) 0.4707(8) Uani 0.0194(4) 2 1 d . . . 1
C6_2 C -0.57433(14) 0.6256(3) -0.4722(8) Uani 0.0191(4) 2 1 d . . . 1
H1c2_1 H 0.669967 0.296388 0.842052 Uiso 0.024 2 1 d . . . 1
H1c2_2 H -0.669613 0.296207 -0.843743 Uiso 0.0235 2 1 d . . . 1
H1c3_1 H 0.549592 0.296105 0.719347 Uiso 0.0228 2 1 d . . . 1
H1c3_2 H -0.549078 0.295939 -0.720148 Uiso 0.0229 2 1 d . . . 1
H1c5_1 H 0.670505 0.710857 0.488726 Uiso 0.0241 2 1 d . . . 1
H1c5_2 H -0.670362 0.710779 -0.490468 Uiso 0.0243 2 1 d . . . 1
H1c6_1 H 0.550391 0.709623 0.377452 Uiso 0.0233 2 1 d . . . 1
H1c6_2 H -0.549913 0.709929 -0.380576 Uiso 0.0229 2 1 d . . . 1
C7_1 C 0.006774 0.502418 0.570839 Uani 0.0191(6) 2 1 d . . . 2
C7_2 C -0.00660(13) 0.5020(3) -0.5711(3) Uani 0.0193(6) 2 1 d . . . 2
C8_1 C -0.04661(16) 0.4950(3) 0.6421(3) Uani 0.0214(7) 2 1 d . . . 2
C8_2 C 0.04674(16) 0.4952(3) -0.6431(3) Uani 0.0215(7) 2 1 d . . . 2
C9_1 C 0.07400(16) 0.5083(3) 0.6367(3) Uani 0.0226(7) 2 1 d . . . 2
C9_2 C -0.07372(16) 0.5083(3) -0.6374(3) Uani 0.0217(7) 2 1 d . . . 2
C10_1 C 0.08620(16) 0.5084(3) 0.7676(3) Uani 0.0243(7) 2 1 d . . . 2
C10_2 C -0.08564(16) 0.5086(3) -0.7681(3) Uani 0.0236(7) 2 1 d . . . 2
C11_1 C -0.03404(17) 0.4948(3) 0.7733(3) Uani 0.0219(7) 2 1 d . . . 2
C11_2 C 0.03434(17) 0.4944(3) -0.7737(3) Uani 0.0222(7) 2 1 d . . . 2
C12_1 C 0.03249(16) 0.5010(3) 0.8372(3) Uani 0.0223(7) 2 1 d . . . 2
C12_2 C -0.03235(16) 0.5014(3) -0.8376(3) Uani 0.0227(7) 2 1 d . . . 2
H1c8_1 H -0.09291 0.490029 0.599681 Uiso 0.0257 2 1 d . . . 2
H1c8_2 H 0.093082 0.490901 -0.600714 Uiso 0.0258 2 1 d . . . 2
H1c9_1 H 0.111834 0.512269 0.590326 Uiso 0.0271 2 1 d . . . 2
H1c9_2 H -0.111665 0.512346 -0.591233 Uiso 0.0261 2 1 d . . . 2
H1c10_1 H 0.132352 0.513602 0.810714 Uiso 0.0292 2 1 d . . . 2
H1c10_2 H -0.131779 0.51398 -0.811241 Uiso 0.0283 2 1 d . . . 2
H1c11_1 H -0.071637 0.490307 0.820317 Uiso 0.0263 2 1 d . . . 2
H1c11_2 H 0.07192 0.488972 -0.820665 Uiso 0.0267 2 1 d . . . 2
H1c12_1 H 0.041192 0.500296 0.927876 Uiso 0.0268 2 1 d . . . 2
H1c12_2 H -0.041136 0.501218 -0.928249 Uiso 0.0272 2 1 d . . . 2

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
O1_1 O 0.0162(5) 0.0248(5) 0.0320(6) 0.0105(4) -0.0001(4) 0.0022(4)
O1_2 O 0.0160(5) 0.0268(5) 0.0315(6) 0.0031(4) -0.0011(4) 0.0000(4)
O2_1 O 0.0150(5) 0.0246(5) 0.0384(6) 0.0040(4) 0.0053(4) 0.0021(4)
O2_2 O 0.0165(5) 0.0246(5) 0.0386(6) 0.0085(4) 0.0051(4) -0.0005(4)
N1_1 N 0.0147(5) 0.0209(6) 0.0240(6) 0.0077(4) 0.0031(4) -0.0008(5)
N1_2 N 0.0163(5) 0.0208(6) 0.0224(6) 0.0060(4) 0.0011(4) 0.0029(5)
C1_1 C 0.0118(6) 0.0235(7) 0.0213(7) 0.0079(5) 0.0014(5) -0.0019(5)
C1_2 C 0.0129(6) 0.0227(7) 0.0216(7) 0.0069(5) 0.0012(5) 0.0035(5)
C2_1 C 0.0185(7) 0.0181(6) 0.0228(7) 0.0102(5) 0.0010(5) 0.0013(5)
C2_2 C 0.0181(7) 0.0187(6) 0.0215(7) 0.0053(5) 0.0013(5) 0.0014(5)
C3_1 C 0.0163(6) 0.0169(6) 0.0234(7) 0.0066(5) 0.0014(5) 0.0009(5)
C3_2 C 0.0160(6) 0.0178(6) 0.0231(7) 0.0085(5) 0.0020(5) 0.0001(5)
C4_1 C 0.0162(6) 0.0193(6) 0.0203(7) 0.0078(5) 0.0022(5) -0.0015(5)
C4_2 C 0.0155(6) 0.0197(6) 0.0199(7) 0.0083(5) 0.0014(5) 0.0034(5)
C5_1 C 0.0184(7) 0.0205(6) 0.0212(7) 0.0047(5) 0.0027(5) -0.0008(5)
C5_2 C 0.0172(6) 0.0196(6) 0.0239(7) 0.0090(5) 0.0033(5) 0.0029(5)
C6_1 C 0.0182(6) 0.0176(6) 0.0218(7) 0.0078(5) 0.0010(5) 0.0018(5)
C6_2 C 0.0176(6) 0.0173(6) 0.0219(7) 0.0061(5) 0.0020(5) 0.0026(5)
C7_1 C 0.0141(11) 0.0140(9) 0.0286(12) 0.0072(8) 0.0016(8) 0.0018(8)
C7_2 C 0.0148(11) 0.0132(9) 0.0292(12) 0.0070(8) 0.0015(9) -0.0002(8)
C8_1 C 0.0116(11) 0.0195(10) 0.0319(13) 0.0071(8) -0.0003(9) -0.0007(9)
C8_2 C 0.0118(11) 0.0198(10) 0.0322(13) 0.0075(8) 0.0010(9) 0.0015(9)
C9_1 C 0.0141(11) 0.0223(11) 0.0316(13) 0.0077(9) 0.0042(9) 0.0029(9)
C9_2 C 0.0132(11) 0.0200(10) 0.0322(13) 0.0064(8) 0.0040(9) -0.0007(9)
C10_1 C 0.0144(11) 0.0246(11) 0.0330(13) 0.0067(9) 0.0003(9) 0.0009(9)
C10_2 C 0.0140(11) 0.0231(11) 0.0329(13) 0.0067(9) 0.0012(9) -0.0016(9)
C11_1 C 0.0150(11) 0.0202(10) 0.0315(13) 0.0077(9) 0.0072(9) 0.0015(9)
C11_2 C 0.0150(11) 0.0204(10) 0.0326(13) 0.0062(8) 0.0077(9) -0.0008(9)
C12_1 C 0.0206(12) 0.0180(10) 0.0282(13) 0.0090(9) 0.0033(9) 0.0033(9)
C12_2 C 0.0220(12) 0.0176(10) 0.0278(13) 0.0077(9) 0.0016(10) -0.0012(9)

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
O1_1x1 O1_1 x 1
O1_1y1 O1_1 y 1
O1_1z1 O1_1 z 1
O1_2x1 O1_2 x 1
O1_2y1 O1_2 y 1
O1_2z1 O1_2 z 1
O2_1x1 O2_1 x 1
O2_1y1 O2_1 y 1
O2_1z1 O2_1 z 1
O2_2x1 O2_2 x 1
O2_2y1 O2_2 y 1
O2_2z1 O2_2 z 1
N1_1x1 N1_1 x 1
N1_1y1 N1_1 y 1
N1_1z1 N1_1 z 1
N1_2x1 N1_2 x 1
N1_2y1 N1_2 y 1
N1_2z1 N1_2 z 1
C1_1x1 C1_1 x 1
C1_1y1 C1_1 y 1
C1_1z1 C1_1 z 1
C1_2x1 C1_2 x 1
C1_2y1 C1_2 y 1
C1_2z1 C1_2 z 1
C2_1x1 C2_1 x 1
C2_1y1 C2_1 y 1
C2_1z1 C2_1 z 1
C2_2x1 C2_2 x 1
C2_2y1 C2_2 y 1
C2_2z1 C2_2 z 1
C3_1x1 C3_1 x 1
C3_1y1 C3_1 y 1
C3_1z1 C3_1 z 1
C3_2x1 C3_2 x 1
C3_2y1 C3_2 y 1
C3_2z1 C3_2 z 1
C4_1x1 C4_1 x 1
C4_1y1 C4_1 y 1
C4_1z1 C4_1 z 1
C4_2x1 C4_2 x 1
C4_2y1 C4_2 y 1
C4_2z1 C4_2 z 1
C5_1x1 C5_1 x 1
C5_1y1 C5_1 y 1
C5_1z1 C5_1 z 1
C5_2x1 C5_2 x 1
C5_2y1 C5_2 y 1
C5_2z1 C5_2 z 1
C6_1x1 C6_1 x 1
C6_1y1 C6_1 y 1
C6_1z1 C6_1 z 1
C6_2x1 C6_2 x 1
C6_2y1 C6_2 y 1
C6_2z1 C6_2 z 1
H1c2_1x1 H1c2_1 x 1
H1c2_1y1 H1c2_1 y 1
H1c2_1z1 H1c2_1 z 1
H1c2_2x1 H1c2_2 x 1
H1c2_2y1 H1c2_2 y 1
H1c2_2z1 H1c2_2 z 1
H1c3_1x1 H1c3_1 x 1
H1c3_1y1 H1c3_1 y 1
H1c3_1z1 H1c3_1 z 1
H1c3_2x1 H1c3_2 x 1
H1c3_2y1 H1c3_2 y 1
H1c3_2z1 H1c3_2 z 1
H1c5_1x1 H1c5_1 x 1
H1c5_1y1 H1c5_1 y 1
H1c5_1z1 H1c5_1 z 1
H1c5_2x1 H1c5_2 x 1
H1c5_2y1 H1c5_2 y 1
H1c5_2z1 H1c5_2 z 1
H1c6_1x1 H1c6_1 x 1
H1c6_1y1 H1c6_1 y 1
H1c6_1z1 H1c6_1 z 1
H1c6_2x1 H1c6_2 x 1
H1c6_2y1 H1c6_2 y 1
H1c6_2z1 H1c6_2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
O1_1x1 0.02961(6) -0.0244
O1_1y1 -0.00432(13) -0.00322(13)
O1_1z1 -0.0208(4) -0.0076(4)
O1_2x1 -0.02969(6) -0.02451(6)
O1_2y1 -0.00461(13) 0.00351(13)
O1_2z1 0.0201(4) -0.0079(4)
O2_1x1 0.01113(6) -0.03586(6)
O2_1y1 0.00168(13) -0.00315(14)
O2_1z1 0.0188(4) -0.0132(4)
O2_2x1 -0.01122(6) -0.03580(6)
O2_2y1 0.00176(13) 0.00341(13)
O2_2z1 -0.0173(4) -0.0123(4)
N1_1x1 0.01899(8) -0.03283(8)
N1_1y1 -0.00127(15) -0.00230(16)
N1_1z1 0.0018(4) -0.0073(5)
N1_2x1 -0.01885(8) -0.03275(8)
N1_2y1 -0.00181(15) 0.00246(16)
N1_2z1 -0.0020(4) -0.0075(5)
C1_1x1 0.01375(10) -0.03511(9)
C1_1y1 -0.00152(19) -0.00242(19)
C1_1z1 0.0063(5) -0.0175(5)
C1_2x1 -0.01365(10) -0.03534(9)
C1_2y1 -0.00163(19) 0.00253(19)
C1_2z1 -0.0069(5) -0.0176(5)
C2_1x1 0.01904(9) -0.03323(9)
C2_1y1 -0.00050(17) -0.00394(18)
C2_1z1 0.0148(5) -0.0284(5)
C2_2x1 -0.01901(9) -0.03331(9)
C2_2y1 -0.00063(17) 0.00347(18)
C2_2z1 -0.0157(5) -0.0288(5)
C3_1x1 0.01384(8) -0.03577(9)
C3_1y1 -0.00137(17) -0.00348(18)
C3_1z1 0.0156(5) -0.0407(5)
C3_2x1 -0.01382(8) -0.03567(9)
C3_2y1 -0.00146(17) 0.00300(18)
C3_2z1 -0.0151(5) -0.0410(5)
C4_1x1 0.00293(9) -0.03763(10)
C4_1y1 -0.00250(17) -0.00082(19)
C4_1z1 0.0028(5) -0.0368(5)
C4_2x1 -0.00285(9) -0.03763(10)
C4_2y1 -0.00268(17) 0.00062(19)
C4_2z1 -0.0034(5) -0.0359(5)
C5_1x1 0.00271(9) -0.03711(9)
C5_1y1 -0.00231(17) -0.00065(19)
C5_1z1 0.0031(5) -0.0141(5)
C5_2x1 -0.00284(9) -0.03704(9)
C5_2y1 -0.00211(17) 0.00061(19)
C5_2z1 -0.0039(5) -0.0139(5)
C6_1x1 -0.00226(8) -0.03703(9)
C6_1y1 -0.00244(17) 0.00028(18)
C6_1z1 0.0012(5) -0.0216(5)
C6_2x1 0.00214(8) -0.03698(9)
C6_2y1 -0.00274(17) -0.00040(18)
C6_2z1 -0.0010(5) -0.0209(5)
H1c2_1x1 0.0256 -0.0291
H1c2_1y1 0.0007 -0.0045
H1c2_1z1 0.0205 -0.0269
H1c2_2x1 -0.0256 -0.0291
H1c2_2y1 0.0006 0.0041
H1c2_2z1 -0.0224 -0.0267
H1c3_1x1 0.0174 -0.0347
H1c3_1y1 -0.0006 -0.0044
H1c3_1z1 0.0259 -0.0505
H1c3_2x1 -0.0174 -0.0345
H1c3_2y1 -0.0009 0.0041
H1c3_2z1 -0.0242 -0.0516
H1c5_1x1 -0.0012 -0.0368
H1c5_1y1 -0.002 0
H1c5_1z1 0.0031 -0.0066
H1c5_2x1 0.001 -0.0367
H1c5_2y1 -0.0017 0.0001
H1c5_2z1 -0.005 -0.0065
H1c6_1x1 -0.0093 -0.0355
H1c6_1y1 -0.0019 0.0018
H1c6_1z1 0 -0.0166
H1c6_2x1 0.0091 -0.0355
H1c6_2y1 -0.0023 -0.0021
H1c6_2z1 0.0014 -0.0154

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
O1_1U111 O1_1 U11 1
O1_1U221 O1_1 U22 1
O1_1U331 O1_1 U33 1
O1_1U121 O1_1 U12 1
O1_1U131 O1_1 U13 1
O1_1U231 O1_1 U23 1
O1_2U111 O1_2 U11 1
O1_2U221 O1_2 U22 1
O1_2U331 O1_2 U33 1
O1_2U121 O1_2 U12 1
O1_2U131 O1_2 U13 1
O1_2U231 O1_2 U23 1
O2_1U111 O2_1 U11 1
O2_1U221 O2_1 U22 1
O2_1U331 O2_1 U33 1
O2_1U121 O2_1 U12 1
O2_1U131 O2_1 U13 1
O2_1U231 O2_1 U23 1
O2_2U111 O2_2 U11 1
O2_2U221 O2_2 U22 1
O2_2U331 O2_2 U33 1
O2_2U121 O2_2 U12 1
O2_2U131 O2_2 U13 1
O2_2U231 O2_2 U23 1
N1_1U111 N1_1 U11 1
N1_1U221 N1_1 U22 1
N1_1U331 N1_1 U33 1
N1_1U121 N1_1 U12 1
N1_1U131 N1_1 U13 1
N1_1U231 N1_1 U23 1
N1_2U111 N1_2 U11 1
N1_2U221 N1_2 U22 1
N1_2U331 N1_2 U33 1
N1_2U121 N1_2 U12 1
N1_2U131 N1_2 U13 1
N1_2U231 N1_2 U23 1
C1_1U111 C1_1 U11 1
C1_1U221 C1_1 U22 1
C1_1U331 C1_1 U33 1
C1_1U121 C1_1 U12 1
C1_1U131 C1_1 U13 1
C1_1U231 C1_1 U23 1
C1_2U111 C1_2 U11 1
C1_2U221 C1_2 U22 1
C1_2U331 C1_2 U33 1
C1_2U121 C1_2 U12 1
C1_2U131 C1_2 U13 1
C2_2U231 C1_2 U23 1
C2_1U111 C2_1 U11 1
C2_1U221 C2_1 U22 1
C2_1U331 C2_1 U33 1
C2_1U121 C2_1 U12 1
C2_1U131 C2_1 U13 1
C2_1U231 C2_1 U23 1
C2_2U111 C2_2 U11 1
C2_2U221 C2_2 U22 1
C2_2U331 C2_2 U33 1
C2_2U121 C2_2 U12 1
C2_2U131 C2_2 U13 1
C2_2U231 C2_2 U23 1
C3_1U111 C3_1 U11 1
C3_1U221 C3_1 U22 1
C3_1U331 C3_1 U33 1
C3_1U121 C3_1 U12 1
C3_1U131 C3_1 U13 1
C3_1U231 C3_1 U23 1
C3_2U111 C3_2 U11 1
C3_2U221 C3_2 U22 1
C3_2U331 C3_2 U33 1
C3_2U121 C3_2 U12 1
C3_2U131 C3_2 U13 1
C3_2U231 C3_2 U23 1
C4_1U111 C4_1 U11 1
C4_1U221 C4_1 U22 1
C4_1U331 C4_1 U33 1
C4_1U121 C4_1 U12 1
C4_1U131 C4_1 U13 1
C4_1U231 C4_1 U23 1
C4_2U111 C4_2 U11 1
C4_2U221 C4_2 U22 1
C4_2U331 C4_2 U33 1
C4_2U121 C4_2 U12 1
C4_2U131 C4_2 U13 1
C4_2U231 C4_2 U23 1
C5_1U111 C5_1 U11 1
C5_1U221 C5_1 U22 1
C5_1U331 C5_1 U33 1
C5_1U121 C5_1 U12 1
C5_1U131 C5_1 U13 1
C5_1U231 C5_1 U23 1
C5_2U111 C5_2 U11 1
C5_2U221 C5_2 U22 1
C5_2U331 C5_2 U33 1
C5_2U121 C5_2 U12 1
C5_2U131 C5_2 U13 1
C5_2U231 C5_2 U23 1
C6_1U111 C6_1 U11 1
C6_1U221 C6_1 U22 1
C6_1U331 C6_1 U33 1
C6_1U121 C6_1 U12 1
C6_1U131 C6_1 U13 1
C6_1U231 C6_1 U23 1
C6_2U111 C6_2 U11 1
C6_2U221 C6_2 U22 1
C6_2U331 C6_2 U33 1
C6_2U121 C6_2 U12 1
C6_2U131 C6_2 U13 1
C6_2U231 C6_2 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
O1_1U111 0 0.0021(6)
O1_1U221 0 0.0010(6)
O1_1U331 0 0.0020(7)
O1_1U121 0 -0.0003(5)
O1_1U131 0 0.0004(5)
O1_1U231 0 -0.0014(5)
O1_2U111 0 -0.0020(6)
O1_2U221 0 0.0001(7)
O1_2U331 0 -0.0014(7)
O1_2U121 0 0.0004(5)
O1_2U131 0 -0.0009(5)
O1_2U231 0 -0.0003(5)
O2_1U111 0 -0.0003(6)
O2_1U221 0 0.0031(7)
O2_1U331 0 0.0048(8)
O2_1U121 0 -0.0003(5)
O2_1U131 0 -0.0006(6)
O2_1U231 0 0.0015(6)
O2_2U111 0 0.0003(6)
O2_2U221 0 -0.0026(7)
O2_2U331 0 -0.0050(8)
O2_2U121 0 0.0001(5)
O2_2U131 0 0.0001(6)
O2_2U231 0 0.0025(6)
N1_1U111 0 0.0023(8)
N1_1U221 0 0.0004(7)
N1_1U331 0 0.0019(8)
N1_1U121 0 0.0002(6)
N1_1U131 0 0.0013(6)
N1_1U231 0 0.0005(6)
N1_2U111 0 -0.0021(8)
N1_2U221 0 -0.0023(7)
N1_2U331 0 -0.0008(8)
N1_2U121 0 0.0002(6)
N1_2U131 0 -0.0003(6)
N1_2U231 0 -0.0008(6)
C1_1U111 0 0.0035(9)
C1_1U221 0 0.0014(9)
C1_1U331 0 -0.0003(9)
C1_1U121 0 -0.0004(7)
C1_1U131 0 0.0018(7)
C1_1U231 0 0.0013(7)
C1_2U111 0 -0.0008(9)
C1_2U221 0 -0.0016(9)
C1_2U331 0 0.0005(9)
C1_2U121 0 -0.0007(7)
C1_2U131 0 -0.0018(7)
C2_2U231 0 0.0008(7)
C2_1U111 0 0.0023(9)
C2_1U221 0 -0.0008(8)
C2_1U331 0 0.0005(9)
C2_1U121 0 0.0003(7)
C2_1U131 0 0.0009(7)
C2_1U231 0 0.0005(6)
C2_2U111 0 -0.0027(9)
C2_2U221 0 0.0006(8)
C2_2U331 0 -0.0015(9)
C2_2U121 0 0.0006(7)
C2_2U131 0 -0.0018(7)
C2_2U231 0 0.0004(7)
C3_1U111 0 0.0021(9)
C3_1U221 0 0.0013(8)
C3_1U331 0 0.0002(9)
C3_1U121 0 0.0006(7)
C3_1U131 0 0.0007(7)
C3_1U231 0 0.0002(7)
C3_2U111 0 -0.0026(9)
C3_2U221 0 -0.0004(8)
C3_2U331 0 0.0023(9)
C3_2U121 0 -0.0001(7)
C3_2U131 0 -0.0011(7)
C3_2U231 0 0.0006(7)
C4_1U111 0 0.0002(9)
C4_1U221 0 -0.0005(8)
C4_1U331 0 0.0005(9)
C4_1U121 0 -0.0008(7)
C4_1U131 0 0.0013(7)
C4_1U231 0 0.0008(6)
C4_2U111 0 -0.0003(8)
C4_2U221 0 -0.0001(8)
C4_2U331 0 0.0009(9)
C4_2U121 0 0.0001(7)
C4_2U131 0 0.0007(7)
C4_2U231 0 0.0010(6)
C5_1U111 0 0.0005(9)
C5_1U221 0 0.0004(8)
C5_1U331 0 0.0006(9)
C5_1U121 0 0.0000(7)
C5_1U131 0 -0.0022(7)
C5_1U231 0 0.0010(7)
C5_2U111 0 -0.0005(9)
C5_2U221 0 0.0007(8)
C5_2U331 0 -0.0007(9)
C5_2U121 0 0.0006(7)
C5_2U131 0 0.0008(7)
C5_2U231 0 0.0003(7)
C6_1U111 0 0.0003(9)
C6_1U221 0 0.0011(8)
C6_1U331 0 0.0002(9)
C6_1U121 0 -0.0009(7)
C6_1U131 0 -0.0003(7)
C6_1U231 0 0.0002(6)
C6_2U111 0 -0.0010(9)
C6_2U221 0 -0.0006(8)
C6_2U331 0 0.0013(9)
C6_2U121 0 0.0000(7)
C6_2U131 0 0.0009(7)
C6_2U231 0 0.0010(6)