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Disordered incommensurate structure of (N(CH3)4)2CuBr4at 248K

Authors:

Madariaga, G.; Zuniga, F.J.; Paciorek, W.A.; Bocanegra, E.H.

Journal:

Acta Cryst. B 46 620-628 (1990)

DOI:

https://doi.org/10.1107/S0108768190005766

B-IncStrDB ID: 992E7Z7oL Entry date: 2010-11-08 Last revision: 2021-12-30

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CuBr

Chemical data

Structural Formula: (N (C H3)4)2 Cu Br4 [ Help ]

Crystallographic data and experimental details

Modulation dimension: 1 [ Help ]

a: 9.331(1) Å [ Help ]

b: 15.708(2) Å [ Help ]

c: 12.598(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1846.5(9) Å3 [ Help ]

Z: 4 [ Help ]

Cell measurement temperature: 248 K [ Help ]

Crystal system: orthorhombic [ Help ]

Superspace group name (WJJ): P:P m c n:s -1 1 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0 0.604(3) 0

Refinement details

Refinement remarks: Soft restrictions for Cu-Br,Br-Br,N-C and C-C distances.One occupational wave per tetrahedron. [ Help ]

Modulation functions description: Displacive modulation:Fourier series. 1st harmonics. Occupational modulation:Fourier series. 1st harmonics. [ Help ]

Structure factors calc. details: Gaussian integration [ Help ]

Nb. of observed reflections: 841 [ Help ]

R(obs): 0.054 [ Help ]

wR(all): 0.062 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Symmetry multiplicity Occupancy x y z Uiso/equiv ADP type
Cu 8 0.5 0.2559(8) 0.4060(2) 0.2377(3) 0.062(1) Uani
Br1 8 0.5 0.2682(9) 0.3755(3) 0.0540(3) 0.088(1) Uani
Br2 8 0.5 0.0190(6) 0.3616(5) 0.2804(5) 0.118(2) Uani
Br3 8 0.5 0.2719(9) 0.5409(2) 0.3216(3) 0.100(2) Uani
Br4 8 0.5 0.4690(6) 0.3419(4) 0.2676(5) 0.100(2) Uani
N1 8 0.5 0.237(4) 0.098(1) 0.135(1) 0.064(5) Uani
C11 8 0.5 0.291(4) 0.112(2) 0.243(2) 0.09(1) Uani
C12 8 0.5 0.115(4) 0.149(2) 0.109(3) 0.08(2) Uani
C13 8 0.5 0.217(4) 0.008(1) 0.122(3) 0.08(1) Uani
C14 8 0.5 0.357(4) 0.119(2) 0.061(3) 0.07(1) Uani
N2 8 0.5 0.249(5) 0.667(1) 0.005(1) 0.063(5) Uani
C21 8 0.5 0.279(4) 0.743(1) -0.062(2) 0.065(9) Uani
C22 8 0.5 0.147(3) 0.671(2) 0.089(3) 0.06(1) Uani
C23 8 0.5 0.214(4) 0.595(1) -0.063(2) 0.07(1) Uani
C24 8 0.5 0.390(4) 0.645(2) 0.051(3) 0.09(1) Uani

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 0.604 0

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

Modulation code Atom site label Displacement axis Wave vector code
Cux1 Cu x 1
Cuy1 Cu y 1
Cuz1 Cu z 1
Br1x1 Br1 x 1
Br1y1 Br1 y 1
Br1z1 Br1 z 1
Br2x1 Br2 x 1
Br2y1 Br2 y 1
Br2z1 Br2 z 1
Br3x1 Br3 x 1
Br3y1 Br3 y 1
Br3z1 Br3 z 1
Br4x1 Br4 x 1
Br4y1 Br4 y 1
Br4z1 Br4 z 1
N1x1 N1 x 1
N1y1 N1 y 1
N1z1 N1 z 1
C11x1 C11 x 1
C11y1 C11 y 1
C11z1 C11 z 1
C12x1 C12 x 1
C12y1 C12 y 1
C12z1 C12 z 1
C13x1 C13 x 1
C13y1 C13 y 1
C13z1 C13 z 1
C14x1 C14 x 1
C14y1 C14 y 1
C14z1 C14 z 1
N2x1 N2 x 1
N2y1 N2 y 1
N2z1 N2 z 1
C21x1 C21 x 1
C21y1 C21 y 1
C21z1 C21 z 1
C22x1 C22 x 1
C22y1 C22 y 1
C22z1 C22 z 1
C23x1 C23 x 1
C23y1 C23 y 1
C23z1 C23 z 1
C24x1 C24 x 1
C24y1 C24 y 1
C24z1 C24 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Amplitude Phase Cosine coefficient Sine coefficient
Cux1 0.0145(7) 0.371(7) -0.0100(7) -0.0105(7)
Cuy1 0.0042(5) 0.91(4) 0.0035(7) 0.0023(9)
Cuz1 0.0089(7) -0.05(2) 0.0085(8) 0.003(1)
Br1x1 0.0270(9) 0.285(5) -0.0059(9) -0.0263(9)
Br1y1 0.0016(7) 0.52(9) -0.0016(7) 0.0002(9)
Br1z1 0.004(6) -0.02(1) 0.0040(6) 0.0005(3)
Br2x1 0.0127(7) 0.404(9) -0.0105(7) -0.0072(7)
Br2y1 0.0066(8) 0.78(2) 0.0012(8) 0.0065(8)
Br2z1 0.0162(8) 0.875(9) 0.0115(9) 0.0115(9)
Br3x1 0.0160(10) 0.44(1) -0.015(1) -0.006(1)
Br3y1 0.0072(5) -0.17(2) 0.0035(8) 0.0063(6)
Br3z1 0.0030(13) 0.04(4) 0.003(1) -0.0007(8)
Br4x1 0.0112(8) 0.43(1) -0.0101(8) -0.0048(7)
Br4y1 0.0086(6) 0.01(1) 0.0086(6) -0.0005(5)
Br4z1 0.0143(8) 0.100(9) 0.0116(8) -0.0084(8)
N1x1 0.0035(35) 0.2(2) 0.001(4) -0.003(4)
N1y1 0.0051(40) -0.3(1) -0.002(1) 0.005(4)
N1z1 0.0047(46) 0.0(2) 0.005(5) 0.000(6)
C11x1 0.0285(66) 0.62(4) -0.021(7) 0.020(7)
C11y1 0.0203(32) 0.32(4) -0.009(5) -0.018(4)
C11z1 0.0120(37) 0.00(5) 0.012(4) 0.000(4)
C12x1 0.0228(49) 0.44(3) -0.021(5) -0.008(4)
C12y1 0.0245(30) 0.54(30) -0.02(1) 0.01(4)
C12z1 0.0234(48) 0.75(3) -0.000(4) 0.023(5)
C13x1 0.0443(60) 0.05(2) 0.042(6) -0.014(6)
C13y1 0.0083(29) 0.70(6) -0.003(3) 0.008(3)
C13z1 0.0323(38) 0.35(3) -0.019(5) -0.026(5)
C14x1 0.0202(48) 0.19(4) 0.007(5) -0.019(5)
C14y1 0.0294(29) 0.86(2) 0.019(3) 0.023(3)
C14z1 0.0238(40) 0.04(3) 0.023(4) -0.006(5)
N2x1 0.0065(37) 0.07(9) 0.006(4) -0.003(4)
N2y1 0.0072(34) -0.07(9) 0.007(4) 0.003(4)
N2z1 0.0068(47) 0.3(1) -0.002(4) -0.007(5)
C21x1 0.0055(50) -0.1(2) 0.004(6) 0.003(6)
C21y1 0.0089(25) 0.32(6) -0.004(3) -0.008(3)
C21z1 0.0303(32) 0.33(3) -0.015(5) -0.027(4)
C22x1 0.0346(50) 0.10(2) 0.028(5) -0.020(5)
C22y1 0.0321(28) 0.94(2) 0.030(3) 0.012(4)
C22z1 0.0214(37) 0.16(3) 0.012(4) -0.018(4)
C23x1 0.0368(65) 0.66(3) -0.020(7) 0.031(7)
C23y1 0.0122(28) 0.32(4) -0.005(3) -0.011(3)
C23z1 0.0236(36) 0.98(3) 0.023(4) 0.003(4)
C24x1 0.0172(47) 0.12(4) 0.0125(5) -0.012(5)
C24y1 0.0195(36) 0.76(3) 0.001(4) 0.020(4)
C24z1 0.0236(45) 0.62(3) -0.017(5) 0.016(5)

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Cuo1 Cu 1
Br1o1 Br1 1
Br2o1 Br2 1
Br3o1 Br3 1
Br4o1 Br4 1
N1o1 N1 1
C11o1 C11 1
C12o1 C12 1
C13o1 C13 1
C14o1 C14 1
N2o1 N2 1
C21o1 C21 1
C22o1 C22 1
C23o1 C23 1
C24o1 C24 1

Occupation Fourier coefficients: [ Help ]

Modulation code _atom_site_occ_Fourier_param_modulus _atom_site_occ_Fourier_param_phase Cosine coefficient Sine coefficient
Cuo1 0.397(11) 0.392(6) 0.39(1) -0.10(1)
Br1o1 0.397(11) 0.392(6) 0.39(1) -0.10(1)
Br2o1 0.397(11) 0.392(6) 0.39(1) -0.10(1)
Br3o1 0.397(11) 0.392(6) 0.39(1) -0.10(1)
Br4o1 0.397(11) 0.392(6) 0.39(1) -0.10(1)
N1o1 0.216(42) -0.047(33) 0.21(4) 0.06(4)
C11o1 0.216(42) -0.047(33) 0.21(4) 0.06(4)
C12o1 0.216(42) -0.047(33) 0.21(4) 0.06(4)
C13o1 0.216(42) -0.047(33) 0.21(4) 0.06(4)
C14o1 0.216(42) -0.047(33) 0.21(4) 0.06(4)
N2o1 0.208(48) 0.132(27) 0.14(4) -0.15(4)
C21o1 0.208(48) 0.132(27) 0.14(4) -0.15(4)
C22o1 0.208(48) 0.132(27) 0.14(4) -0.15(4)
C23o1 0.208(48) 0.132(27) 0.14(4) -0.15(4)
C24o1 0.208(48) 0.132(27) 0.14(4) -0.15(4)