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Structural analysis of the incommensurate and Lock-in phases of Tetramethylammonium Tetrachlorozincate (II),[N(CH3)4]2[ZnCl4]

Authors:

Madariaga, G.; Zuniga, F.J.; Perez-Mato, J.M.; Tello, M.J.

Journal:

Acta Cryst. B 43 356-368 (1987)

DOI:

https://doi.org/10.1107/S0108768187097726

B-IncStrDB ID: 1012ESemvI Entry date: 2010-11-08 Last revision: 2021-12-30

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TMATC-Zn

Chemical data

Structural Formula: (N (C H3)4)2 Cl4 Zn [ Help ]

Structural Formula Sum: C6 Cl3 N2 Zn [ Help ]

Crystallographic data and experimental details

Modulation dimension: 1 [ Help ]

a: 8.987(2) Å [ Help ]

b: 15.503(2) Å [ Help ]

c: 12.258(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1707.9(9) Å3 [ Help ]

Z: 4 [ Help ]

Cell measurement temperature: 286.4(2) 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 x1,1/2-x2,1/2+x3,x4
4 1/2-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 -x1,1/2+x2,1/2-x3,-x4
8 1/2+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 0.413

Refinement details

Refinement remarks: N-C distances restricted with penalty functions. [ Help ]

R(all): 0.075 [ Help ]

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

Structure factors calc. details: Gaussian integration [ Help ]

Nb. of observed reflections: 304 [ Help ]

R(obs): 0.077 [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Symmetry multiplicity Occupancy x y z Uiso/equiv ADP type
Zn 4 1 0.25 0.4064(3) 0.2440(5) 0.048(4) Uani
Cl(1) 4 1 0.25 0.4051(5) 0.0655(8) 0.084(6) Uani
Cl(2) 4 1 0.25 0.5416(6) 0.3157(6) 0.100(7) Uani
Cl(3) 8 1 0.0435(10) 0.3401(4) 0.3050(4) 0.093(5) Uani
N(1) 4 1 0.25 0.0831(23) 0.1387(25) 0.160(9) Uani
C(1) 4 1 0.25 0.0998(15) 0.2618(25) 0.070(3) Uani
C(2) 4 1 0.25 -0.0045(31) 0.1121(35) 0.260(6) Uani
C(5) 8 1 0.3730(30) 0.1399(12) 0.1082(18) 0.170(5) Uani
N(2) 4 1 0.25 0.8192(21) 0.4935(21) 0.090(7) Uani
C(3) 4 1 0.25 0.8846(19) 0.4253(24) 0.080(5) Uani
C(4) 4 1 0.25 0.7344(20) 0.4483(25) 0.090(5) Uani
C(6) 8 1 0.3802(25) 0.8452(13) 0.5445(18) 0.140(4) 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 0.413
2 0 0 0.826

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

Modulation code Atom site label Displacement axis Wave vector code
Znx1 Zn x 1
Zny2 Zn y 2
Znz2 Zn z 2
Cl(1)x1 Cl(1) x 1
Cl(1)y2 Cl(1) y 2
Cl(1)z2 Cl(1) z 2
Cl(2)x1 Cl(2) x 1
Cl(2)y2 Cl(2) y 2
Cl(2)z2 Cl(2) z 2
Cl(3)x1 Cl(3) x 1
Cl(3)x2 Cl(3) x 2
Cl(3)y1 Cl(3) y 1
Cl(3)y2 Cl(3) y 2
Cl(3)z1 Cl(3) z 1
Cl(3)z2 Cl(3) z 2
N(1)x1 N(1) x 1
N(1)y2 N(1) y 2
N(1)z2 N(1) z 2
C(1)x1 C(1) x 1
C(1)y2 C(1) y 2
C(1)z2 C(1) z 2
C(2)x1 C(2) x 1
C(2)y2 C(2) y 2
C(2)z2 C(2) z 2
C(5)x1 C(5) x 1
C(5)x2 C(5) x 2
C(5)y1 C(5) y 1
C(5)y2 C(5) y 2
C(5)z1 C(5) z 1
C(5)z2 C(5) z 2
N(2)x1 N(2) x 1
N(2)y2 N(2) y 2
N(2)z2 N(2) z 2
C(3)x1 C(3) x 1
C(3)y2 C(3) y 2
C(3)z2 C(3) z 2
C(4)x1 C(4) x 1
C(4)y2 C(4) y 2
C(4)z2 C(4) z 2
C(6)x1 C(6) x 1
C(6)x2 C(6) x 2
C(6)y1 C(6) y 1
C(6)y2 C(6) y 2
C(6)z1 C(6) z 1
C(6)z2 C(6) z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Znx1 -0.0101(7) 0.0153(7)
Zny2 0.0005(3) 0.0002(4)
Znz2 -0.0004(4) -0.0001(5)
Cl(1)x1 0.0088(14) 0.0199(13)
Cl(1)y2 0.0008(8) 0.0007(7)
Cl(1)z2 0.0008(9) 0.0009(8)
Cl(2)x1 -0.0168(15) 0.0434(15)
Cl(2)y2 0.0001(6) -0.0004(7)
Cl(2)z2 0.0010(9) -0.0002(9)
Cl(3)x1 -0.0111(10) -0.0026(10)
Cl(3)x2 0.0005(10) -0.0012(11)
Cl(3)y1 -0.0016(6) 0.0149(5)
Cl(3)y2 0.0011(5) 0.0001(5)
Cl(3)z1 -0.0041(6) -0.0029(6)
Cl(3)z2 -0.0004(5) 0.0003(6)
N(1)x1 0.0096(58) 0.0148(58)
N(1)y2 0.0013(30) -0.0010(27)
N(1)z2 -0.0002(34) -0.0005(32)
C(1)x1 -0.0078(31) -0.0031(46)
C(1)y2 0.0001(21) -0.0006(23)
C(1)z2 0.0008(32) -0.0009(33)
C(2)x1 -0.0023(79) -0.0319(79)
C(2)y2 0.0005(41) -0.0004(40)
C(2)z2 -0.0007(48) 0.0015(46)
C(5)x1 0.0260(55) 0.0380(50)
C(5)x2 -0.0027(39) 0.0043(43)
C(5)y1 -0.0043(26) -0.0207(25)
C(5)y2 0.0024(18) -0.0008(17)
C(5)z1 0.0060(28) 0.0102(28)
C(5)z2 -0.0020(26) 0.0014(25)
N(2)x1 -0.0138(50) 0.0187(50)
N(2)y2 0.0031(29) -0.0041(27)
N(2)z2 0.0010(30) 0.0051(31)
C(3)x1 0.0496(52) -0.0132(51)
C(3)y2 -0.0007(26) -0.0047(27)
C(3)z2 0.0063(33) -0.0001(34)
C(4)x1 -0.0136(46) -0.0025(45)
C(4)y2 0.0073(29) 0.0056(27)
C(4)z2 -0.0054(35) -0.0074(35)
C(6)x1 -0.0325(42) 0.0170(43)
C(6)x2 0.0003(38) 0.0032(34)
C(6)y1 -0.0149(20) 0.0008(21)
C(6)y2 0.0036(20) -0.0008(19)
C(6)z1 0.0208(30) -0.0025(30)
C(6)z2 -0.0001(25) 0.0031(24)