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Incommensurate structures of the [CH3NH3][Co(COOH)3] compound

Authors:

Canadillas-Delgado, Laura; Mazzuca, Lidia; Fabelo, Oscar; Rodriguez-Velamazan, J. Alberto; Rodriguez-Carvajal, Juan

Journal:

IUCrJ 6 105-115 (2019)

DOI:

https://doi.org/10.1107/S2052252518015026

B-IncStrDB ID: 13542El8AS4 Entry date: 2018-12-14 Last revision: 2021-12-12

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I

Chemical data

Structural Formula Sum: C4 H9 Co1 N1 O6 [ Help ]

Formula weight: 226 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(00γ)0s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 8.2674(2) Å [ Help ]

b: 11.6600(4) Å [ Help ]

c: 8.1483(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 785.48(4) 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 0.143000

Z: 4 [ Help ]

Cell determination reflection Nb.: 725 [ Help ]

θ(min) for cell determination: 5.12 ° [ Help ]

θ(max) for cell determination: 61.15 ° [ Help ]

Cell measurement temperature: 122 K [ Help ]

μ: 0.2417 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: absorption corretion done through d19face, d19abs and d19abscan programs from ILL [ Help ]

Refinement details

Total nb. of reflections: 3543 [ Help ]

Nb. of observed reflections: 1880 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0880 [ Help ]

wR(obs): 0.1048 [ Help ]

R(all): 0.1189 [ Help ]

wR(all): 0.1067 [ Help ]

S(all): 4.66 [ Help ]

S(obs): 6.60 [ Help ]

Nb. of reflections: 3543 [ Help ]

Nb. of parameters: 333 [ Help ]

Weighting scheme: sigma [ Help ]

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

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0041 [ Help ]

Δ/σ(mean): 0.0006 [ 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
Co1 Co 0.5 0 0 Uani 0.0232(10) 4 1 d ? ? ?
O1 O 0.59584(13) -0.07056(10) -0.21411(13) Uani 0.0276(4) 8 1 d ? ? ?
O2 O 0.77272(13) -0.05976(10) -0.41827(13) Uani 0.0277(4) 8 1 d ? ? ?
O3 O 0.47437(14) 0.15518(10) -0.12770(12) Uani 0.0273(4) 8 1 d ? ? ?
N1 N 0.91481(12) 0.25 -0.03036(14) Uani 0.0307(4) 4 1 d ? ? ?
C1 C 0.71991(12) -0.02969(9) -0.27949(12) Uani 0.0266(3) 8 1 d ? ? ?
C3 C 1.08563(18) 0.25 0.0242(2) Uani 0.0354(6) 4 1 d ? ? ?
C2 C 0.49044(17) 0.25 -0.05698(16) Uani 0.0268(4) 4 1 d ? ? ?
H1 H 0.7886(3) 0.0336(3) -0.2118(3) Uani 0.0569(9) 8 1 d ? ? ?
H2 H 0.5200(5) 0.25 0.0756(4) Uani 0.0483(11) 4 1 d ? ? ?
H1n H 0.9118(4) 0.25 -0.1549(4) Uani 0.0562(14) 4 1 d ? ? ?
H3a H 1.0897(5) 0.25 0.1551(5) Uani 0.0722(17) 4 1 d ? ? ?
H2n H 0.8544(3) 0.1784(2) 0.0129(3) Uani 0.0428(7) 8 1 d ? ? ?
H3b H 1.1454(4) 0.3250(3) -0.0197(4) Uani 0.0710(11) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Co1 Co 0.0245(17) 0.026(2) 0.0187(15) 0.0004(12) 0.0007(12) -0.0006(12)
O1 O 0.0272(7) 0.0277(7) 0.0280(6) -0.0043(4) 0.0027(4) -0.0020(4)
O2 O 0.0265(6) 0.0305(7) 0.0262(6) -0.0037(4) 0.0022(4) -0.0007(4)
O3 O 0.0329(7) 0.0222(7) 0.0268(6) -0.0009(4) -0.0018(4) -0.0010(4)
N1 N 0.0315(7) 0.0294(7) 0.0311(7) 0 0.0028(4) 0
C1 C 0.0260(6) 0.0264(6) 0.0273(6) -0.0030(4) 0.0029(4) -0.0002(4)
C3 C 0.0291(9) 0.0373(11) 0.0397(10) 0 0.0008(6) 0
C2 C 0.0297(7) 0.0252(8) 0.0256(8) 0 -0.0028(5) 0
H1 H 0.0542(16) 0.0659(17) 0.0506(15) -0.0279(13) 0.0142(12) -0.0258(12)
H2 H 0.070(2) 0.0386(18) 0.0364(17) 0 -0.0106(14) 0
H1n H 0.0433(19) 0.086(3) 0.039(2) 0 0.0018(13) 0
H3a H 0.051(2) 0.115(4) 0.050(3) 0 -0.0058(16) 0
H2n H 0.0463(13) 0.0360(13) 0.0461(11) -0.0088(10) 0.0050(9) 0.0029(10)
H3b H 0.0522(16) 0.0687(19) 0.092(2) -0.0187(15) -0.0042(14) 0.0233(17)

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
Co1x1 Co1 x 1
Co1y1 Co1 y 1
Co1z1 Co1 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
N1x1 N1 x 1
N1y1 N1 y 1
N1z1 N1 z 1
N1x2 N1 x 2
N1y2 N1 y 2
N1z2 N1 z 2
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C1x2 C1 x 2
C1y2 C1 y 2
C1z2 C1 z 2
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1
C3x2 C3 x 2
C3y2 C3 y 2
C3z2 C3 z 2
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
H1x1 H1 x 1
H1y1 H1 y 1
H1z1 H1 z 1
H1x2 H1 x 2
H1y2 H1 y 2
H1z2 H1 z 2
H2x1 H2 x 1
H2y1 H2 y 1
H2z1 H2 z 1
H2x2 H2 x 2
H2y2 H2 y 2
H2z2 H2 z 2
H1nx1 H1n x 1
H1ny1 H1n y 1
H1nz1 H1n z 1
H1nx2 H1n x 2
H1ny2 H1n y 2
H1nz2 H1n z 2
H3ax1 H3a x 1
H3ay1 H3a y 1
H3az1 H3a z 1
H3ax2 H3a x 2
H3ay2 H3a y 2
H3az2 H3a z 2
H2nx1 H2n x 1
H2ny1 H2n y 1
H2nz1 H2n z 1
H2nx2 H2n x 2
H2ny2 H2n y 2
H2nz2 H2n z 2
H3bx1 H3b x 1
H3by1 H3b y 1
H3bz1 H3b z 1
H3bx2 H3b x 2
H3by2 H3b y 2
H3bz2 H3b z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1x1 0 -0.0011(5)
Co1y1 0 0.0134(4)
Co1z1 0 -0.0004(5)
O1x1 -0.00139(18) -0.00133(17)
O1y1 0.00210(12) 0.01322(12)
O1z1 0.00026(16) 0.00035(17)
O1x2 -0.0004(4) 0.0009(5)
O1y2 0.0002(2) 0.0000(2)
O1z2 0.0005(4) -0.0004(4)
O2x1 0.00049(18) -0.00138(17)
O2y1 0.00081(12) 0.01335(12)
O2z1 0.00183(16) -0.00024(17)
O3x1 -0.00188(18) -0.00075(16)
O3y1 0.00131(12) 0.01344(12)
O3z1 -0.00022(16) 0.00036(16)
O3x2 -0.0008(5) -0.0002(5)
O3y2 0.00004(19) 0.00000(18)
O3z2 0.0002(4) -0.0003(4)
N1x1 0 0
N1y1 0.00339(13) 0.01261(13)
N1z1 0 0
N1x2 -0.0009(4) -0.0004(4)
N1y2 0 0
N1z2 -0.0009(4) 0.0005(4)
C1x1 0.00023(16) -0.00122(15)
C1y1 0.00080(10) 0.01314(11)
C1z1 0.00067(15) -0.00030(15)
C1x2 0.0000(4) 0.0007(4)
C1y2 -0.00004(16) -0.00010(19)
C1z2 -0.0003(4) -0.0001(4)
C3x1 0 0
C3y1 0.00067(19) 0.01261(19)
C3z1 0 0
C3x2 -0.0004(6) 0.0000(6)
C3y2 0 0
C3z2 -0.0005(6) 0.0004(6)
C2x1 0 0
C2y1 0.00038(15) 0.01381(15)
C2z1 0 0
H1x1 0.0016(4) -0.0011(4)
H1y1 -0.0007(3) 0.0140(3)
H1z1 0.0014(4) 0.0002(4)
H1x2 0.0001(10) 0.0008(11)
H1y2 -0.0003(4) 0.0002(5)
H1z2 0.0010(10) 0.0001(9)
H2x1 0 0
H2y1 -0.0014(3) 0.0133(3)
H2z1 0 0
H2x2 -0.0006(15) -0.0001(15)
H2y2 0 0
H2z2 0.0003(11) 0.0003(11)
H1nx1 0 0
H1ny1 0.0095(4) 0.0123(4)
H1nz1 0 0
H1nx2 0.0046(14) -0.0031(15)
H1ny2 0 0
H1nz2 0.0024(13) -0.0026(13)
H3ax1 0 0
H3ay1 -0.0050(5) 0.0130(5)
H3az1 0 0
H3ax2 0.0000(17) -0.0055(17)
H3ay2 0 0
H3az2 0.0002(16) -0.0035(16)
H2nx1 -0.0005(3) -0.0002(3)
H2ny1 0.0028(2) 0.0133(2)
H2nz1 -0.0036(3) 0.0003(3)
H2nx2 0.0009(9) 0.0000(8)
H2ny2 -0.0002(4) 0.0000(4)
H2nz2 0.0013(8) 0.0001(8)
H3bx1 0.0002(4) 0.0003(4)
H3by1 0.0027(3) 0.0125(3)
H3bz1 0.0042(5) 0.0003(5)
H3bx2 0.0010(11) -0.0011(12)
H3by2 0.0006(6) -0.0003(6)
H3bz2 0.0011(13) 0.0001(13)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Co1U111 Co1 U11 1
Co1U221 Co1 U22 1
Co1U331 Co1 U33 1
Co1U121 Co1 U12 1
Co1U131 Co1 U13 1
Co1U231 Co1 U23 1
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
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 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
C3U111 C3 U11 1
C3U221 C3 U22 1
C3U331 C3 U33 1
C3U121 C3 U12 1
C3U131 C3 U13 1
C3U231 C3 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
H1U111 H1 U11 1
H1U221 H1 U22 1
H1U331 H1 U33 1
H1U121 H1 U12 1
H1U131 H1 U13 1
H1U231 H1 U23 1
H2U111 H2 U11 1
H2U221 H2 U22 1
H2U331 H2 U33 1
H2U121 H2 U12 1
H2U131 H2 U13 1
H2U231 H2 U23 1
H1nU111 H1n U11 1
H1nU221 H1n U22 1
H1nU331 H1n U33 1
H1nU121 H1n U12 1
H1nU131 H1n U13 1
H1nU231 H1n U23 1
H3aU111 H3a U11 1
H3aU221 H3a U22 1
H3aU331 H3a U33 1
H3aU121 H3a U12 1
H3aU131 H3a U13 1
H3aU231 H3a U23 1
H2nU111 H2n U11 1
H2nU221 H2n U22 1
H2nU331 H2n U33 1
H2nU121 H2n U12 1
H2nU131 H2n U13 1
H2nU231 H2n U23 1
H3bU111 H3b U11 1
H3bU221 H3b U22 1
H3bU331 H3b U33 1
H3bU121 H3b U12 1
H3bU131 H3b U13 1
H3bU231 H3b U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1U111 0.006(2) 0
Co1U221 -0.006(3) 0
Co1U331 0.003(2) 0
Co1U121 -0.0015(17) 0
Co1U131 -0.0001(18) 0
Co1U231 -0.0016(16) 0
O1U111 -0.0009(7) 0.0028(7)
O1U221 0.0001(8) -0.0014(8)
O1U331 0.0004(7) 0.0014(7)
O1U121 -0.0005(6) 0.0002(6)
O1U131 0.0010(6) 0.0006(6)
O1U231 -0.0012(6) -0.0014(6)
O2U111 0.0008(7) -0.0024(7)
O2U221 0.0000(8) -0.0006(8)
O2U331 0.0007(7) 0.0009(7)
O2U121 0.0001(6) 0.0013(6)
O2U131 0.0000(6) 0.0002(6)
O2U231 -0.0002(5) 0.0008(6)
O3U111 -0.0009(8) 0.0019(8)
O3U221 0.0004(8) -0.0026(8)
O3U331 -0.0007(7) 0.0009(7)
O3U121 0.0008(6) 0.0000(6)
O3U131 -0.0010(6) -0.0011(6)
O3U231 -0.0009(6) -0.0013(6)
N1U111 0 0
N1U221 0 0
N1U331 0 0
N1U121 0.0015(7) 0.0008(7)
N1U131 0 0
N1U231 -0.0017(6) -0.0012(6)
C1U111 0.0013(6) -0.0014(6)
C1U221 -0.0004(7) 0.0011(7)
C1U331 0.0004(6) -0.0013(6)
C1U121 0.0002(6) -0.0005(6)
C1U131 0.0006(5) -0.0002(6)
C1U231 -0.0007(5) 0.0001(5)
C3U111 0 0
C3U221 0 0
C3U331 0 0
C3U121 0.0007(10) 0.0035(10)
C3U131 0 0
C3U231 0.0011(9) -0.0012(9)
C2U111 0 0
C2U221 0 0
C2U331 0 0
C2U121 0.0006(7) -0.0003(7)
C2U131 0 0
C2U231 -0.0006(7) 0.0009(7)
H1U111 -0.0009(18) 0.0033(18)
H1U221 0.002(2) 0.005(2)
H1U331 0.0013(18) 0.0019(17)
H1U121 0.0008(17) -0.0032(16)
H1U131 -0.0008(14) -0.0007(15)
H1U231 -0.0010(15) -0.0050(16)
H2U111 0 0
H2U221 0 0
H2U331 0 0
H2U121 -0.001(2) -0.002(2)
H2U131 0 0
H2U231 0.0019(16) -0.0019(16)
H1nU111 0 0
H1nU221 0 0
H1nU331 0 0
H1nU121 0.003(2) 0.003(2)
H1nU131 0 0
H1nU231 0.002(2) 0.005(2)
H3aU111 0 0
H3aU221 0 0
H3aU331 0 0
H3aU121 0.003(3) 0.003(3)
H3aU131 0 0
H3aU231 0.008(3) 0.004(3)
H2nU111 -0.0033(16) -0.0020(14)
H2nU221 0.0036(16) 0.0030(16)
H2nU331 -0.0020(15) -0.0027(15)
H2nU121 0.0015(14) 0.0027(14)
H2nU131 0.0016(12) -0.0061(12)
H2nU231 -0.0012(13) 0.0003(12)
H3bU111 -0.001(2) -0.0019(18)
H3bU221 -0.001(2) 0.000(2)
H3bU331 0.003(3) 0.001(3)
H3bU121 -0.0011(19) -0.0005(19)
H3bU131 -0.0007(18) 0.0023(17)
H3bU231 -0.002(2) -0.001(2)

II

Chemical data

Structural Formula Sum: C4 H9 Co1 N1 O6 [ Help ]

Formula weight: 226 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(00γ)0s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 8.2556(2) Å [ Help ]

b: 11.6519(3) Å [ Help ]

c: 8.1508(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 784.05(4) 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 0.143000

Z: 4 [ Help ]

Cell determination reflection Nb.: 1445 [ Help ]

θ(min) for cell determination: 5.13 ° [ Help ]

θ(max) for cell determination: 61.25 ° [ Help ]

Cell measurement temperature: 106 K [ Help ]

μ: 0.2417 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: absorption corretion done through d19face, d19abs and d19abscan programs from ILL [ Help ]

Refinement details

Total nb. of reflections: 3544 [ Help ]

Nb. of observed reflections: 2370 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0836 [ Help ]

wR(obs): 0.0965 [ Help ]

R(all): 0.1012 [ Help ]

wR(all): 0.0982 [ Help ]

S(all): 4.79 [ Help ]

S(obs): 5.91 [ Help ]

Nb. of reflections: 3544 [ Help ]

Nb. of parameters: 333 [ Help ]

Weighting scheme: sigma [ Help ]

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

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0044 [ Help ]

Δ/σ(mean): 0.0007 [ 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
Co1 Co 0.5 0 0 Uani 0.0259(10) 4 1 d ? ? ?
O1 O 0.59580(13) -0.07083(9) -0.21413(13) Uani 0.0280(4) 8 1 d ? ? ?
O2 O 0.77265(13) -0.05973(9) -0.41846(12) Uani 0.0272(3) 8 1 d ? ? ?
O3 O 0.47451(14) 0.15486(9) -0.12793(12) Uani 0.0274(3) 8 1 d ? ? ?
N1 N 0.91509(12) 0.25 -0.03026(13) Uani 0.0303(4) 4 1 d ? ? ?
C1 C 0.71984(12) -0.02973(9) -0.27964(12) Uani 0.0272(3) 8 1 d ? ? ?
C3 C 1.08639(17) 0.25 0.0242(2) Uani 0.0345(5) 4 1 d ? ? ?
C2 C 0.49064(17) 0.25 -0.05694(17) Uani 0.0274(4) 4 1 d ? ? ?
H1 H 0.7884(3) 0.0342(2) -0.2126(3) Uani 0.0560(9) 8 1 d ? ? ?
H2 H 0.5192(5) 0.25 0.0748(4) Uani 0.0468(11) 4 1 d ? ? ?
H1n H 0.9124(4) 0.25 -0.1553(4) Uani 0.0530(12) 4 1 d ? ? ?
H3a H 1.0895(4) 0.25 0.1559(5) Uani 0.0669(15) 4 1 d ? ? ?
H2n H 0.8547(3) 0.17859(19) 0.0128(3) Uani 0.0426(7) 8 1 d ? ? ?
H3b H 1.1454(4) 0.3244(3) -0.0196(4) Uani 0.0673(10) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Co1 Co 0.0255(17) 0.027(2) 0.0250(17) -0.0008(12) 0.0017(13) 0.0013(13)
O1 O 0.0280(6) 0.0288(7) 0.0273(6) -0.0043(4) 0.0031(4) -0.0019(4)
O2 O 0.0260(6) 0.0302(6) 0.0255(6) -0.0019(4) 0.0029(4) -0.0003(4)
O3 O 0.0332(6) 0.0228(6) 0.0261(5) -0.0018(4) -0.0021(4) -0.0011(4)
N1 N 0.0312(6) 0.0294(7) 0.0304(7) 0 0.0026(4) 0
C1 C 0.0256(6) 0.0280(6) 0.0279(6) -0.0028(4) 0.0012(4) -0.0004(4)
C3 C 0.0290(9) 0.0361(10) 0.0383(10) 0 0.0002(6) 0
C2 C 0.0297(7) 0.0243(8) 0.0282(8) 0 -0.0027(5) 0
H1 H 0.0549(15) 0.0609(16) 0.0521(15) -0.0250(12) 0.0171(11) -0.0239(12)
H2 H 0.068(2) 0.0373(17) 0.0347(16) 0 -0.0108(13) 0
H1n H 0.0450(18) 0.076(2) 0.038(2) 0 0.0005(12) 0
H3a H 0.051(2) 0.102(3) 0.048(2) 0 -0.0046(15) 0
H2n H 0.0457(12) 0.0360(13) 0.0460(11) -0.0065(10) 0.0027(9) 0.0023(9)
H3b H 0.0496(15) 0.0658(18) 0.0867(18) -0.0172(14) -0.0035(13) 0.0179(15)

Anharmonic ADPs (C coefficients): [ Help ]

Atom site label Atom symbol C111 C112 C113 C122 C123 C133 C222 C223 C233 C333
Co1 Co 0 0 0 0 0 0 0 0 0 0
O2 O -0.0014(13) -0.0008(4) -0.0002(7) 0.0002(3) 0.0002(2) -0.0011(6) 0.0001(4) 0.0002(3) 0.0005(3) 0.0016(10)
O1 O 0.0045(9) -0.0003(3) -0.0011(5) 0.0010(3) -0.0006(2) 0.0012(6) -0.0001(4) -0.0006(3) -0.0001(4) -0.0039(13)
O3 O 0.0011(9) 0.0008(3) 0.0006(5) 0.0000(3) 0.0006(2) 0.0007(5) 0.0002(5) 0.0003(3) 0.0003(4) 0.0004(10)
N2 N 0.0030(12) 0 0.0004(8) 0.0009(4) 0 0.0017(10) 0 0.0005(4) 0 0.0006(17)

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
Co1x1 Co1 x 1
Co1y1 Co1 y 1
Co1z1 Co1 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
N1x1 N1 x 1
N1y1 N1 y 1
N1z1 N1 z 1
N1x2 N1 x 2
N1y2 N1 y 2
N1z2 N1 z 2
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C1x2 C1 x 2
C1y2 C1 y 2
C1z2 C1 z 2
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1
C3x2 C3 x 2
C3y2 C3 y 2
C3z2 C3 z 2
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
H1x1 H1 x 1
H1y1 H1 y 1
H1z1 H1 z 1
H1x2 H1 x 2
H1y2 H1 y 2
H1z2 H1 z 2
H2x1 H2 x 1
H2y1 H2 y 1
H2z1 H2 z 1
H2x2 H2 x 2
H2y2 H2 y 2
H2z2 H2 z 2
H1nx1 H1n x 1
H1ny1 H1n y 1
H1nz1 H1n z 1
H1nx2 H1n x 2
H1ny2 H1n y 2
H1nz2 H1n z 2
H3ax1 H3a x 1
H3ay1 H3a y 1
H3az1 H3a z 1
H3ax2 H3a x 2
H3ay2 H3a y 2
H3az2 H3a z 2
H2nx1 H2n x 1
H2ny1 H2n y 1
H2nz1 H2n z 1
H2nx2 H2n x 2
H2ny2 H2n y 2
H2nz2 H2n z 2
H3bx1 H3b x 1
H3by1 H3b y 1
H3bz1 H3b z 1
H3bx2 H3b x 2
H3by2 H3b y 2
H3bz2 H3b z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1x1 0 -0.0022(5)
Co1y1 0 0.0229(4)
Co1z1 0 0.0004(5)
O1x1 -0.00242(16) -0.00208(15)
O1y1 0.00359(12) 0.02258(13)
O1z1 0.00021(16) 0.00026(16)
O1x2 0.0000(3) 0.0003(3)
O1y2 0.00046(15) 0.00006(15)
O1z2 0.0002(2) 0.0001(3)
O2x1 0.00064(16) -0.00222(15)
O2y1 0.00128(12) 0.02271(12)
O2z1 0.00287(15) -0.00030(16)
O3x1 -0.00358(16) -0.00162(15)
O3y1 0.00228(12) 0.02286(13)
O3z1 -0.00049(14) 0.00031(15)
O3x2 0.0004(3) 0.0000(3)
O3y2 -0.00009(14) 0.00005(14)
O3z2 0.0001(2) -0.0004(2)
N1x1 0 0
N1y1 0.00602(13) 0.02153(13)
N1z1 0 0
N1x2 -0.0001(3) -0.0003(3)
N1y2 0 0
N1z2 -0.0003(2) 0.0005(3)
C1x1 0.00040(14) -0.00191(13)
C1y1 0.00127(10) 0.02244(11)
C1z1 0.00130(14) 0.00008(14)
C1x2 0.0001(3) 0.0004(3)
C1y2 0.00023(12) -0.00021(13)
C1z2 -0.0002(2) -0.0001(2)
C3x1 0 0
C3y1 0.00151(18) 0.02164(19)
C3z1 0 0
C3x2 0.0008(4) 0.0008(4)
C3y2 0 0
C3z2 -0.0007(4) 0.0003(4)
C2x1 0 0
C2y1 0.00093(15) 0.02321(15)
C2z1 0 0
H1x1 0.0025(4) -0.0017(3)
H1y1 -0.0011(3) 0.0228(3)
H1z1 0.0022(3) 0.0002(4)
H1x2 0.0005(7) 0.0019(7)
H1y2 -0.0011(3) -0.0003(3)
H1z2 0.0012(6) 0.0007(6)
H2x1 0 0
H2y1 -0.0031(3) 0.0224(3)
H2z1 0 0
H2x2 -0.0005(9) 0.0005(9)
H2y2 0 0
H2z2 0.0004(7) -0.0012(7)
H1nx1 0 0
H1ny1 0.0148(4) 0.0205(4)
H1nz1 0 0
H1nx2 0.0013(9) 0.0007(9)
H1ny2 0 0
H1nz2 -0.0016(8) -0.0015(8)
H3ax1 0 0
H3ay1 -0.0082(5) 0.0223(5)
H3az1 0 0
H3ax2 -0.0023(11) -0.0012(11)
H3ay2 0 0
H3az2 -0.0004(9) -0.0001(9)
H2nx1 -0.0008(3) -0.0002(3)
H2ny1 0.0038(2) 0.0220(3)
H2nz1 -0.0055(3) 0.0003(3)
H2nx2 0.0004(6) -0.0004(6)
H2ny2 0.0003(3) 0.0001(3)
H2nz2 0.0001(5) -0.0002(5)
H3bx1 0.0005(4) 0.0002(4)
H3by1 0.0044(3) 0.0211(3)
H3bz1 0.0077(4) -0.0003(4)
H3bx2 0.0020(7) -0.0001(7)
H3by2 -0.0004(4) -0.0003(4)
H3bz2 -0.0003(7) -0.0016(8)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Co1U111 Co1 U11 1
Co1U221 Co1 U22 1
Co1U331 Co1 U33 1
Co1U121 Co1 U12 1
Co1U131 Co1 U13 1
Co1U231 Co1 U23 1
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
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 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
C3U111 C3 U11 1
C3U221 C3 U22 1
C3U331 C3 U33 1
C3U121 C3 U12 1
C3U131 C3 U13 1
C3U231 C3 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
H1U111 H1 U11 1
H1U221 H1 U22 1
H1U331 H1 U33 1
H1U121 H1 U12 1
H1U131 H1 U13 1
H1U231 H1 U23 1
H2U111 H2 U11 1
H2U221 H2 U22 1
H2U331 H2 U33 1
H2U121 H2 U12 1
H2U131 H2 U13 1
H2U231 H2 U23 1
H1nU111 H1n U11 1
H1nU221 H1n U22 1
H1nU331 H1n U33 1
H1nU121 H1n U12 1
H1nU131 H1n U13 1
H1nU231 H1n U23 1
H3aU111 H3a U11 1
H3aU221 H3a U22 1
H3aU331 H3a U33 1
H3aU121 H3a U12 1
H3aU131 H3a U13 1
H3aU231 H3a U23 1
H2nU111 H2n U11 1
H2nU221 H2n U22 1
H2nU331 H2n U33 1
H2nU121 H2n U12 1
H2nU131 H2n U13 1
H2nU231 H2n U23 1
H3bU111 H3b U11 1
H3bU221 H3b U22 1
H3bU331 H3b U33 1
H3bU121 H3b U12 1
H3bU131 H3b U13 1
H3bU231 H3b U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1U111 0.002(2) 0
Co1U221 -0.001(3) 0
Co1U331 -0.001(2) 0
Co1U121 -0.0015(17) 0
Co1U131 -0.0004(17) 0
Co1U231 -0.0018(17) 0
O1U111 -0.0004(6) 0.0019(7)
O1U221 0.0001(8) -0.0002(8)
O1U331 0.0004(6) -0.0002(7)
O1U121 -0.0003(6) 0.0005(6)
O1U131 0.0002(5) 0.0002(5)
O1U231 -0.0004(5) -0.0016(6)
O2U111 -0.0001(6) -0.0005(6)
O2U221 0.0000(8) -0.0007(8)
O2U331 0.0002(7) 0.0000(6)
O2U121 -0.0004(6) 0.0007(6)
O2U131 0.0005(5) -0.0004(5)
O2U231 -0.0007(5) 0.0006(6)
O3U111 -0.0004(7) 0.0012(7)
O3U221 0.0013(8) -0.0015(8)
O3U331 -0.0004(6) 0.0004(6)
O3U121 -0.0009(6) 0.0008(6)
O3U131 -0.0010(5) -0.0008(5)
O3U231 -0.0001(5) -0.0007(5)
N1U111 0 0
N1U221 0 0
N1U331 0 0
N1U121 -0.0003(7) 0.0004(6)
N1U131 0 0
N1U231 -0.0006(6) -0.0010(6)
C1U111 -0.0001(5) -0.0010(6)
C1U221 0.0002(7) 0.0011(7)
C1U331 0.0000(6) 0.0004(6)
C1U121 0.0003(5) -0.0005(5)
C1U131 0.0004(5) -0.0002(5)
C1U231 0.0001(5) 0.0006(5)
C3U111 0 0
C3U221 0 0
C3U331 0 0
C3U121 -0.0008(9) 0.0036(9)
C3U131 0 0
C3U231 0.0010(9) -0.0005(9)
C2U111 0 0
C2U221 0 0
C2U331 0 0
C2U121 0.0000(7) -0.0001(7)
C2U131 0 0
C2U231 -0.0003(7) 0.0016(7)
H1U111 -0.0012(16) 0.0016(16)
H1U221 0.0001(19) 0.002(2)
H1U331 0.0028(16) -0.0006(16)
H1U121 0.0018(16) -0.0009(15)
H1U131 -0.0021(13) -0.0015(14)
H1U231 -0.0025(14) -0.0021(14)
H2U111 0 0
H2U221 0 0
H2U331 0 0
H2U121 -0.0010(19) -0.0049(19)
H2U131 0 0
H2U231 0.0014(14) -0.0013(15)
H1nU111 0 0
H1nU221 0 0
H1nU331 0 0
H1nU121 0.003(2) -0.001(2)
H1nU131 0 0
H1nU231 0.0017(19) 0.0016(19)
H3aU111 0 0
H3aU221 0 0
H3aU331 0 0
H3aU121 0.001(2) 0.002(3)
H3aU131 0 0
H3aU231 0.009(2) 0.003(2)
H2nU111 -0.0012(13) -0.0002(14)
H2nU221 0.0019(15) 0.0016(15)
H2nU331 -0.0002(13) 0.0000(14)
H2nU121 -0.0002(13) 0.0003(13)
H2nU131 0.0010(11) -0.0042(11)
H2nU231 0.0011(12) 0.0006(12)
H3bU111 -0.0012(16) -0.0027(16)
H3bU221 -0.002(2) -0.001(2)
H3bU331 0.003(2) 0.006(2)
H3bU121 -0.0025(17) 0.0012(18)
H3bU131 -0.0018(15) 0.0036(15)
H3bU231 -0.0005(19) -0.0022(19)

Modulated anharmonic ADPs (C coefficients): [ Help ]

Atom site label Tensor element Wave vector code Cos coeff. Sin coeff.
Co1 C111 1 0 -0.008(4)
Co1 C112 1 0 0.0031(15)
Co1 C113 1 0 0.0012(19)
Co1 C122 1 0 -0.0018(11)
Co1 C123 1 0 0.0009(9)
Co1 C133 1 0 0.0004(19)
Co1 C222 1 0 0.0013(17)
Co1 C223 1 0 -0.0002(11)
Co1 C233 1 0 0.0027(13)
Co1 C333 1 0 0.005(3)
O2 C111 1 -0.0016(13) 0.0020(14)
O2 C112 1 -0.0001(5) 0.0003(5)
O2 C113 1 0.0021(8) 0.0017(7)
O2 C122 1 -0.0002(4) 0.0001(3)
O2 C123 1 0.0004(3) 0.0003(4)
O2 C133 1 0.0008(7) 0.0005(6)
O2 C222 1 0.0001(5) 0.0007(5)
O2 C223 1 -0.0003(3) 0.0003(3)
O2 C233 1 0.0007(4) 0.0002(5)
O2 C333 1 0.0011(12) 0.0010(12)
O1 C111 1 0.0013(11) 0.0003(11)
O1 C112 1 0.0001(4) 0.0015(4)
O1 C113 1 -0.0004(7) -0.0019(7)
O1 C122 1 0.0004(3) 0.0003(3)
O1 C123 1 -0.0005(3) -0.0006(3)
O1 C133 1 0.0004(7) 0.0009(7)
O1 C222 1 0.0004(5) 0.0016(5)
O1 C223 1 0.0000(3) 0.0004(3)
O1 C233 1 -0.0001(5) 0.0009(5)
O1 C333 1 0.0008(16) -0.0007(17)
O3 C111 1 0.0028(11) -0.0026(10)
O3 C112 1 0.0000(4) 0.0009(4)
O3 C113 1 0.0006(6) -0.0005(6)
O3 C122 1 0.0005(4) -0.0001(4)
O3 C123 1 0.0002(3) 0.0000(3)
O3 C133 1 0.0007(6) -0.0010(6)
O3 C222 1 -0.0006(7) 0.0018(7)
O3 C223 1 0.0001(4) -0.0003(4)
O3 C233 1 0.0002(5) 0.0005(6)
O3 C333 1 -0.0006(11) 0.0012(11)
N2 C111 1 0 0
N2 C112 1 0.0002(7) 0.0004(8)
N2 C113 1 0 0
N2 C122 1 0 0
N2 C123 1 -0.0005(5) 0.0000(5)
N2 C133 1 0 0
N2 C222 1 -0.0012(8) 0.0014(8)
N2 C223 1 0 0
N2 C233 1 -0.0016(9) 0.0004(9)
N2 C333 1 0 0
C1 C111 1 0.0010(13) -0.0017(14)
C1 C112 1 0.0007(5) 0.0017(5)
C1 C113 1 -0.0019(7) -0.0013(8)
C1 C122 1 0.0002(4) 0.0005(4)
C1 C123 1 -0.0003(3) 0.0002(4)
C1 C133 1 -0.0005(9) 0.0001(9)
C1 C222 1 -0.0008(6) 0.0014(6)
C1 C223 1 -0.0004(4) -0.0001(4)
C1 C233 1 0.0003(6) -0.0001(6)
C1 C333 1 -0.0022(16) 0.0029(16)
C3 C111 1 0 0
C3 C112 1 0.0007(9) -0.0012(9)
C3 C113 1 0 0
C3 C122 1 0 0
C3 C123 1 0.0006(6) 0.0012(6)
C3 C133 1 0 0
C3 C222 1 0.0013(12) 0.0020(12)
C3 C223 1 0 0
C3 C233 1 0.0008(12) 0.0017(12)
C3 C333 1 0 0
C2 C111 1 0 0
C2 C112 1 0.0001(5) 0.0012(6)
C2 C113 1 0 0
C2 C122 1 0 0
C2 C123 1 0.0001(4) 0.0006(4)
C2 C133 1 0 0
C2 C222 1 0.0001(10) 0.0023(11)
C2 C223 1 0 0
C2 C233 1 -0.0007(10) 0.0024(10)
C2 C333 1 0 0
H1c1 C111 1 0.004(3) 0.005(3)
H1c1 C112 1 0.0020(13) -0.0015(14)
H1c1 C113 1 -0.0031(18) -0.0050(18)
H1c1 C122 1 -0.0003(10) 0.0015(10)
H1c1 C123 1 -0.0009(8) 0.0019(9)
H1c1 C133 1 0.0029(18) -0.0004(16)
H1c1 C222 1 -0.0010(13) -0.0008(13)
H1c1 C223 1 -0.0001(10) 0.0007(10)
H1c1 C233 1 -0.0015(12) -0.0016(13)
H1c1 C333 1 -0.002(3) -0.001(3)
H1c2 C111 1 0 0
H1c2 C112 1 -0.0004(16) 0.0014(16)
H1c2 C113 1 0 0
H1c2 C122 1 0 0
H1c2 C123 1 0.0006(9) 0.0000(10)
H1c2 C133 1 0 0
H1c2 C222 1 0.0000(14) -0.0010(14)
H1c2 C223 1 0 0
H1c2 C233 1 0.0018(15) 0.0024(17)
H1c2 C333 1 0 0
H1n C111 1 0 0
H1n C112 1 -0.0004(15) 0.0010(15)
H1n C113 1 0 0
H1n C122 1 0 0
H1n C123 1 -0.0004(13) -0.0008(12)
H1n C133 1 0 0
H1n C222 1 0.004(2) 0.003(2)
H1n C223 1 0 0
H1n C233 1 -0.002(3) 0.001(4)
H1n C333 1 0 0
H1c C111 1 0 0
H1c C112 1 -0.0015(18) 0.0008(19)
H1c C113 1 0 0
H1c C122 1 0 0
H1c C123 1 0.0004(14) -0.0014(13)
H1c C133 1 0 0
H1c C222 1 -0.004(3) 0.002(3)
H1c C223 1 0 0
H1c C233 1 0.002(3) 0.002(3)
H1c C333 1 0 0
H2n C111 1 -0.003(2) -0.001(3)
H2n C112 1 0.0015(11) -0.0019(12)
H2n C113 1 0.0008(15) 0.0042(14)
H2n C122 1 -0.0012(8) 0.0001(8)
H2n C123 1 0.0009(8) 0.0009(8)
H2n C133 1 0.0023(14) -0.0018(14)
H2n C222 1 0.0007(13) 0.0003(12)
H2n C223 1 -0.0012(8) 0.0005(9)
H2n C233 1 -0.0010(11) 0.0008(11)
H2n C333 1 0.000(3) 0.003(3)
H2c C111 1 -0.003(3) 0.002(3)
H2c C112 1 0.0025(16) -0.0012(17)
H2c C113 1 0.001(2) 0.002(2)
H2c C122 1 -0.0005(13) 0.0011(13)
H2c C123 1 -0.0005(12) 0.0010(12)
H2c C133 1 0.000(2) -0.002(2)
H2c C222 1 0.003(2) 0.003(2)
H2c C223 1 -0.0004(14) 0.0007(14)
H2c C233 1 -0.0016(19) -0.0012(19)
H2c C333 1 -0.001(4) -0.003(4)

III

Chemical data

Structural Formula Sum: C4 H9 Co1 N1 O6 [ Help ]

Formula weight: 226 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(00γ)0s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 8.2702(3) Å [ Help ]

b: 11.6766(4) Å [ Help ]

c: 8.1631(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 788.29(7) 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 0.124700

Z: 4 [ Help ]

Cell determination reflection Nb.: 1077 [ Help ]

θ(min) for cell determination: 4.8 ° [ Help ]

θ(max) for cell determination: 61.37 ° [ Help ]

Cell measurement temperature: 90 K [ Help ]

μ: 0.2417 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: absorption corretion done through d19face, d19abs and d19abscan programs from ILL [ Help ]

Refinement details

Total nb. of reflections: 4617 [ Help ]

Nb. of observed reflections: 2408 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.1030 [ Help ]

wR(obs): 0.1293 [ Help ]

R(all): 0.1449 [ Help ]

wR(all): 0.1326 [ Help ]

S(all): 5.06 [ Help ]

S(obs): 7.08 [ Help ]

Nb. of reflections: 4617 [ Help ]

Nb. of parameters: 333 [ Help ]

Weighting scheme: sigma [ Help ]

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

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0053 [ Help ]

Δ/σ(mean): 0.0006 [ Help ]

Δρ(max): 0.18 e_Å-3 [ Help ]

Δρ(min): -0.67 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
Co1 Co 0.5 0 0 Uani 0.0242(16) 4 1 d ? ? ?
O1 O 0.59560(17) -0.07082(12) -0.2141(3) Uani 0.0266(6) 8 1 d ? ? ?
O2 O 0.77267(17) -0.05990(12) -0.4184(3) Uani 0.0264(5) 8 1 d ? ? ?
O3 O 0.47468(18) 0.15492(12) -0.1285(3) Uani 0.0280(6) 8 1 d ? ? ?
N1 N 0.91491(18) 0.25 -0.0300(3) Uani 0.0280(6) 4 1 d ? ? ?
C1 C 0.71992(15) -0.02981(11) -0.2799(2) Uani 0.0253(5) 8 1 d ? ? ?
C3 C 1.0871(2) 0.25 0.0231(5) Uani 0.0345(9) 4 1 d ? ? ?
C2 C 0.4904(2) 0.25 -0.0576(4) Uani 0.0247(8) 4 1 d ? ? ?
H1 H 0.7873(4) 0.0352(3) -0.2144(5) Uani 0.0522(13) 8 1 d ? ? ?
H2 H 0.5206(7) 0.25 0.0770(9) Uani 0.0505(18) 4 1 d ? ? ?
H1n H 0.9122(6) 0.25 -0.1563(10) Uani 0.056(2) 4 1 d ? ? ?
H3a H 1.0899(6) 0.25 0.1590(11) Uani 0.063(2) 4 1 d ? ? ?
H2n H 0.8545(4) 0.1784(2) 0.0132(5) Uani 0.0427(11) 8 1 d ? ? ?
H3b H 1.1455(4) 0.3249(3) -0.0195(6) Uani 0.0624(15) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Co1 Co 0.026(2) 0.028(2) 0.019(4) -0.0003(15) 0.000(2) 0.0010(18)
O1 O 0.0261(8) 0.0321(8) 0.0217(12) -0.0036(5) 0.0029(7) -0.0009(6)
O2 O 0.0261(8) 0.0309(8) 0.0221(12) -0.0016(5) 0.0021(7) -0.0010(6)
O3 O 0.0323(8) 0.0245(8) 0.0271(14) -0.0010(5) -0.0002(7) -0.0012(7)
N1 N 0.0293(8) 0.0311(9) 0.0236(13) 0 0.0022(9) 0
C1 C 0.0263(7) 0.0312(8) 0.0182(11) -0.0018(5) 0.0028(6) 0.0000(5)
C3 C 0.0275(11) 0.0391(13) 0.037(2) 0 0.0010(12) 0
C2 C 0.0279(9) 0.0281(11) 0.0183(18) 0 -0.0023(9) 0
H1 H 0.0546(19) 0.062(2) 0.040(3) -0.0239(14) 0.0155(17) -0.0201(16)
H2 H 0.074(3) 0.039(2) 0.038(4) 0 -0.016(3) 0
H1n H 0.045(3) 0.064(3) 0.058(5) 0 -0.003(3) 0
H3a H 0.049(3) 0.096(4) 0.043(5) 0 -0.006(3) 0
H2n H 0.0424(16) 0.0411(17) 0.045(3) -0.0066(12) 0.0074(15) 0.0022(13)
H3b H 0.0435(18) 0.063(2) 0.081(4) -0.0133(15) -0.0025(18) 0.0111(19)

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
Co1x1 Co1 x 1
Co1y1 Co1 y 1
Co1z1 Co1 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
N1x1 N1 x 1
N1y1 N1 y 1
N1z1 N1 z 1
N1x2 N1 x 2
N1y2 N1 y 2
N1z2 N1 z 2
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C1x2 C1 x 2
C1y2 C1 y 2
C1z2 C1 z 2
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1
C3x2 C3 x 2
C3y2 C3 y 2
C3z2 C3 z 2
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
H1x1 H1 x 1
H1y1 H1 y 1
H1z1 H1 z 1
H1x2 H1 x 2
H1y2 H1 y 2
H1z2 H1 z 2
H2x1 H2 x 1
H2y1 H2 y 1
H2z1 H2 z 1
H2x2 H2 x 2
H2y2 H2 y 2
H2z2 H2 z 2
H1nx1 H1n x 1
H1ny1 H1n y 1
H1nz1 H1n z 1
H1nx2 H1n x 2
H1ny2 H1n y 2
H1nz2 H1n z 2
H3ax1 H3a x 1
H3ay1 H3a y 1
H3az1 H3a z 1
H3ax2 H3a x 2
H3ay2 H3a y 2
H3az2 H3a z 2
H2nx1 H2n x 1
H2ny1 H2n y 1
H2nz1 H2n z 1
H2nx2 H2n x 2
H2ny2 H2n y 2
H2nz2 H2n z 2
H3bx1 H3b x 1
H3by1 H3b y 1
H3bz1 H3b z 1
H3bx2 H3b x 2
H3by2 H3b y 2
H3bz2 H3b z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1x1 0 -0.0027(7)
Co1y1 0 0.0306(6)
Co1z1 0 0.0016(8)
O1x1 -0.0031(2) -0.0026(2)
O1y1 0.00439(15) 0.03072(17)
O1z1 -0.0002(2) 0.0016(2)
O1x2 0.0002(3) -0.0001(3)
O1y2 0.00031(16) 0.00024(16)
O1z2 -0.0005(3) -0.0006(3)
O2x1 0.0009(2) -0.0026(2)
O2y1 0.00157(15) 0.03060(17)
O2z1 0.0035(2) -0.0012(2)
O3x1 -0.0042(2) -0.0020(2)
O3y1 0.00289(15) 0.03065(16)
O3z1 -0.0008(2) 0.0015(3)
O3x2 -0.0002(3) 0.0000(3)
O3y2 0.00026(16) 0.00005(17)
O3z2 -0.0006(3) -0.0014(3)
N1x1 0 0
N1y1 0.00763(16) 0.02946(18)
N1z1 0 0
N1x2 0.0000(3) -0.0007(3)
N1y2 0 0
N1z2 -0.0008(3) -0.0006(3)
C1x1 0.00017(18) -0.00227(18)
C1y1 0.00151(13) 0.03029(16)
C1z1 0.00258(18) -0.0003(2)
C1x2 -0.0002(3) 0.0002(3)
C1y2 -0.00004(14) -0.00008(15)
C1z2 -0.0002(3) -0.0009(3)
C3x1 0 0
C3y1 0.0019(2) 0.0297(3)
C3z1 0 0
C3x2 0.0002(4) -0.0001(4)
C3y2 0 0
C3z2 -0.0009(4) 0.0002(4)
C2x1 0 0
C2y1 0.00124(18) 0.0309(2)
C2z1 0 0
H1x1 0.0031(5) -0.0024(5)
H1y1 -0.0011(3) 0.0307(4)
H1z1 0.0025(4) 0.0000(5)
H1x2 0.0007(7) 0.0014(7)
H1y2 -0.0001(4) 0.0002(4)
H1z2 0.0000(6) -0.0008(6)
H2x1 0 0
H2y1 -0.0038(4) 0.0313(5)
H2z1 0 0
H2x2 0.0005(10) -0.0010(10)
H2y2 0 0
H2z2 -0.0007(9) 0.0006(8)
H1nx1 0 0
H1ny1 0.0185(5) 0.0278(6)
H1nz1 0 0
H1nx2 0.0017(10) -0.0004(10)
H1ny2 0 0
H1nz2 0.0002(10) 0.0003(11)
H3ax1 0 0
H3ay1 -0.0094(6) 0.0298(7)
H3az1 0 0
H3ax2 0.0010(11) -0.0015(11)
H3ay2 0 0
H3az2 -0.0007(10) 0.0015(10)
H2nx1 -0.0015(4) -0.0007(4)
H2ny1 0.0051(3) 0.0300(3)
H2nz1 -0.0056(4) -0.0004(5)
H2nx2 0.0022(6) 0.0001(6)
H2ny2 -0.0003(3) -0.0003(3)
H2nz2 -0.0003(6) 0.0011(6)
H3bx1 0.0002(5) 0.0008(5)
H3by1 0.0053(4) 0.0292(4)
H3bz1 0.0090(6) -0.0009(6)
H3bx2 0.0005(7) -0.0011(7)
H3by2 0.0002(4) 0.0001(4)
H3bz2 0.0010(8) -0.0013(8)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Co1U111 Co1 U11 1
Co1U221 Co1 U22 1
Co1U331 Co1 U33 1
Co1U121 Co1 U12 1
Co1U131 Co1 U13 1
Co1U231 Co1 U23 1
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
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 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
C3U111 C3 U11 1
C3U221 C3 U22 1
C3U331 C3 U33 1
C3U121 C3 U12 1
C3U131 C3 U13 1
C3U231 C3 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
H1U111 H1 U11 1
H1U221 H1 U22 1
H1U331 H1 U33 1
H1U121 H1 U12 1
H1U131 H1 U13 1
H1U231 H1 U23 1
H2U111 H2 U11 1
H2U221 H2 U22 1
H2U331 H2 U33 1
H2U121 H2 U12 1
H2U131 H2 U13 1
H2U231 H2 U23 1
H1nU111 H1n U11 1
H1nU221 H1n U22 1
H1nU331 H1n U33 1
H1nU121 H1n U12 1
H1nU131 H1n U13 1
H1nU231 H1n U23 1
H3aU111 H3a U11 1
H3aU221 H3a U22 1
H3aU331 H3a U33 1
H3aU121 H3a U12 1
H3aU131 H3a U13 1
H3aU231 H3a U23 1
H2nU111 H2n U11 1
H2nU221 H2n U22 1
H2nU331 H2n U33 1
H2nU121 H2n U12 1
H2nU131 H2n U13 1
H2nU231 H2n U23 1
H3bU111 H3b U11 1
H3bU221 H3b U22 1
H3bU331 H3b U33 1
H3bU121 H3b U12 1
H3bU131 H3b U13 1
H3bU231 H3b U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1U111 -0.001(3) 0
Co1U221 0.006(3) 0
Co1U331 -0.005(3) 0
Co1U121 -0.006(2) 0
Co1U131 0.002(2) 0
Co1U231 -0.001(2) 0
O1U111 0.0006(8) -0.0002(9)
O1U221 0.0015(10) -0.0002(10)
O1U331 -0.0022(8) 0.0005(10)
O1U121 -0.0003(7) 0.0004(8)
O1U131 -0.0009(7) 0.0005(8)
O1U231 -0.0017(7) -0.0007(10)
O2U111 -0.0011(8) 0.0004(8)
O2U221 -0.0004(10) -0.0002(10)
O2U331 0.0021(9) -0.0001(10)
O2U121 -0.0017(7) 0.0001(7)
O2U131 0.0019(7) 0.0019(8)
O2U231 -0.0009(7) 0.0025(10)
O3U111 -0.0002(9) 0.0018(9)
O3U221 0.0023(10) -0.0027(11)
O3U331 -0.0086(9) -0.0016(11)
O3U121 -0.0003(7) -0.0010(7)
O3U131 0.0011(7) -0.0026(8)
O3U231 -0.0004(7) -0.0015(10)
N1U111 0 0
N1U221 0 0
N1U331 0 0
N1U121 -0.0019(8) -0.0006(8)
N1U131 0 0
N1U231 -0.0023(8) 0.0000(12)
C1U111 -0.0010(7) -0.0016(8)
C1U221 -0.0008(8) -0.0003(9)
C1U331 0.0027(7) 0.0040(8)
C1U121 -0.0003(6) 0.0002(7)
C1U131 -0.0001(6) -0.0003(7)
C1U231 -0.0004(6) -0.0002(8)
C3U111 0 0
C3U221 0 0
C3U331 0 0
C3U121 0.0010(12) 0.0013(12)
C3U131 0 0
C3U231 0.0021(11) 0.0033(17)
C2U111 0 0
C2U221 0 0
C2U331 0 0
C2U121 0.0004(8) 0.0013(9)
C2U131 0 0
C2U231 -0.0030(8) 0.0070(14)
H1U111 -0.003(2) 0.000(2)
H1U221 -0.001(2) 0.000(3)
H1U331 0.006(2) 0.003(2)
H1U121 0.0003(19) -0.002(2)
H1U131 0.0008(16) -0.0003(19)
H1U231 -0.0041(17) 0.000(2)
H2U111 0 0
H2U221 0 0
H2U331 0 0
H2U121 -0.005(2) -0.005(3)
H2U131 0 0
H2U231 0.004(2) -0.002(3)
H1nU111 0 0
H1nU221 0 0
H1nU331 0 0
H1nU121 0.008(3) 0.004(3)
H1nU131 0 0
H1nU231 0.007(3) 0.000(4)
H3aU111 0 0
H3aU221 0 0
H3aU331 0 0
H3aU121 0.004(3) 0.001(3)
H3aU131 0 0
H3aU231 0.012(3) -0.008(4)
H2nU111 0.0014(18) 0.0003(19)
H2nU221 -0.0037(19) -0.005(2)
H2nU331 0.016(2) 0.010(2)
H2nU121 0.0010(16) 0.0000(17)
H2nU131 0.0033(15) -0.0078(16)
H2nU231 0.0041(15) 0.0002(19)
H3bU111 -0.002(2) -0.001(2)
H3bU221 -0.003(3) 0.005(3)
H3bU331 0.006(3) -0.001(4)
H3bU121 -0.001(2) -0.001(2)
H3bU131 -0.004(2) 0.000(2)
H3bU231 -0.001(2) 0.002(3)

IV

Chemical data

Structural Formula Sum: C4 H9 Co1 N1 O6 [ Help ]

Formula weight: 226 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Pnma(00γ)0s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 8.2548(3) Å [ Help ]

b: 11.6547(6) Å [ Help ]

c: 8.1521(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 784.29(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 0.124700

Z: 4 [ Help ]

Cell determination reflection Nb.: 1024 [ Help ]

θ(min) for cell determination: 4.81 ° [ Help ]

θ(max) for cell determination: 61.7 ° [ Help ]

Cell measurement temperature: 86 K [ Help ]

μ: 0.2417 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: absorption corretion done through d19face, d19abs and d19abscan programs from ILL [ Help ]

Refinement details

Total nb. of reflections: 4920 [ Help ]

Nb. of observed reflections: 2637 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.1099 [ Help ]

wR(obs): 0.1297 [ Help ]

R(all): 0.1469 [ Help ]

wR(all): 0.1326 [ Help ]

S(all): 5.59 [ Help ]

S(obs): 7.70 [ Help ]

Nb. of reflections: 4920 [ Help ]

Nb. of parameters: 333 [ Help ]

Weighting scheme: sigma [ Help ]

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

Refinement of hydrogen atoms: refall [ Help ]

Δ/σ(max): 0.0034 [ Help ]

Δ/σ(mean): 0.0005 [ 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
Co1 Co 0.5 0 0 Uani 0.0274(13) 4 1 d ? ? ?
O1 O 0.59576(16) -0.07098(12) -0.21405(15) Uani 0.0300(5) 8 1 d ? ? ?
O2 O 0.77279(16) -0.06000(12) -0.41842(15) Uani 0.0294(4) 8 1 d ? ? ?
O3 O 0.47473(17) 0.15470(12) -0.12798(15) Uani 0.0293(4) 8 1 d ? ? ?
N1 N 0.91541(15) 0.25 -0.02973(16) Uani 0.0318(5) 4 1 d ? ? ?
C1 C 0.71957(15) -0.02973(11) -0.27930(14) Uani 0.0296(4) 8 1 d ? ? ?
C3 C 1.0869(2) 0.25 0.0245(2) Uani 0.0360(7) 4 1 d ? ? ?
C2 C 0.4902(2) 0.25 -0.0567(2) Uani 0.0291(5) 4 1 d ? ? ?
H1 H 0.7886(4) 0.0348(3) -0.2131(3) Uani 0.0539(10) 8 1 d ? ? ?
H2 H 0.5181(6) 0.25 0.0760(5) Uani 0.0501(13) 4 1 d ? ? ?
H1n H 0.9117(5) 0.25 -0.1552(5) Uani 0.0512(14) 4 1 d ? ? ?
H3a H 1.0894(5) 0.25 0.1553(5) Uani 0.0631(17) 4 1 d ? ? ?
H2n H 0.8548(4) 0.1787(3) 0.0127(3) Uani 0.0446(9) 8 1 d ? ? ?
H3b H 1.1452(4) 0.3242(3) -0.0197(4) Uani 0.0626(11) 8 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Co1 Co 0.031(2) 0.031(3) 0.020(2) -0.0008(17) -0.0016(15) 0.0007(15)
O1 O 0.0271(8) 0.0350(9) 0.0280(7) -0.0043(5) 0.0033(5) -0.0023(5)
O2 O 0.0291(8) 0.0340(8) 0.0252(7) -0.0015(5) 0.0024(5) -0.0010(5)
O3 O 0.0335(8) 0.0283(8) 0.0262(7) -0.0010(5) -0.0012(5) -0.0020(5)
N1 N 0.0316(8) 0.0348(9) 0.0291(8) 0 0.0010(5) 0
C1 C 0.0300(7) 0.0332(8) 0.0256(7) -0.0026(5) 0.0015(5) 0.0000(5)
C3 C 0.0299(10) 0.0448(13) 0.0332(11) 0 -0.0002(7) 0
C2 C 0.0301(9) 0.0320(10) 0.0251(9) 0 -0.0018(6) 0
H1 H 0.0529(18) 0.0624(19) 0.0464(17) -0.0249(14) 0.0133(13) -0.0208(13)
H2 H 0.074(3) 0.042(2) 0.035(2) 0 -0.0143(17) 0
H1n H 0.048(2) 0.065(3) 0.041(2) 0 0.0027(16) 0
H3a H 0.053(3) 0.095(4) 0.042(3) 0 -0.0003(17) 0
H2n H 0.0473(16) 0.0447(17) 0.0419(13) -0.0072(13) 0.0029(11) 0.0025(11)
H3b H 0.0444(17) 0.066(2) 0.078(2) -0.0120(15) -0.0056(15) 0.0098(16)

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
Co1x1 Co1 x 1
Co1y1 Co1 y 1
Co1z1 Co1 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
N1x1 N1 x 1
N1y1 N1 y 1
N1z1 N1 z 1
N1x2 N1 x 2
N1y2 N1 y 2
N1z2 N1 z 2
C1x1 C1 x 1
C1y1 C1 y 1
C1z1 C1 z 1
C1x2 C1 x 2
C1y2 C1 y 2
C1z2 C1 z 2
C3x1 C3 x 1
C3y1 C3 y 1
C3z1 C3 z 1
C3x2 C3 x 2
C3y2 C3 y 2
C3z2 C3 z 2
C2x1 C2 x 1
C2y1 C2 y 1
C2z1 C2 z 1
H1x1 H1 x 1
H1y1 H1 y 1
H1z1 H1 z 1
H1x2 H1 x 2
H1y2 H1 y 2
H1z2 H1 z 2
H2x1 H2 x 1
H2y1 H2 y 1
H2z1 H2 z 1
H2x2 H2 x 2
H2y2 H2 y 2
H2z2 H2 z 2
H1nx1 H1n x 1
H1ny1 H1n y 1
H1nz1 H1n z 1
H1nx2 H1n x 2
H1ny2 H1n y 2
H1nz2 H1n z 2
H3ax1 H3a x 1
H3ay1 H3a y 1
H3az1 H3a z 1
H3ax2 H3a x 2
H3ay2 H3a y 2
H3az2 H3a z 2
H2nx1 H2n x 1
H2ny1 H2n y 1
H2nz1 H2n z 1
H2nx2 H2n x 2
H2ny2 H2n y 2
H2nz2 H2n z 2
H3bx1 H3b x 1
H3by1 H3b y 1
H3bz1 H3b z 1
H3bx2 H3b x 2
H3by2 H3b y 2
H3bz2 H3b z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1x1 0 -0.0034(7)
Co1y1 0 0.0322(5)
Co1z1 0 0.0001(6)
O1x1 -0.0033(2) -0.0025(2)
O1y1 0.00449(16) 0.03227(17)
O1z1 0.0002(2) 0.0006(2)
O1x2 -0.0008(3) -0.0007(3)
O1y2 0.00027(17) 0.00015(17)
O1z2 -0.0004(3) -0.0005(3)
O2x1 0.0006(2) -0.0027(2)
O2y1 0.00136(16) 0.03259(16)
O2z1 0.00313(20) -0.0005(2)
O3x1 -0.0041(2) -0.0014(2)
O3y1 0.00291(16) 0.03239(17)
O3z1 -0.00019(19) 0.00049(19)
O3x2 -0.0004(3) -0.0004(3)
O3y2 0.00029(17) 0.00023(17)
O3z2 -0.0003(3) -0.0008(3)
N1x1 0 0
N1y1 0.00749(17) 0.03091(18)
N1z1 0 0
N1x2 0.0004(3) -0.0006(3)
N1y2 0 0
N1z2 0.0001(2) -0.0002(2)
C1x1 -0.00004(18) -0.00201(18)
C1y1 0.00140(14) 0.03202(15)
C1z1 0.00207(17) 0.00073(18)
C1x2 0.0002(3) 0.0001(3)
C1y2 -0.00002(15) -0.00003(16)
C1z2 0.0003(2) -0.0007(2)
C3x1 0 0
C3y1 0.0015(3) 0.0311(3)
C3z1 0 0
C3x2 0.0000(4) 0.0003(4)
C3y2 0 0
C3z2 0.0000(4) 0.0009(4)
C2x1 0 0
C2y1 0.0011(2) 0.0329(2)
C2z1 0 0
H1x1 0.0025(4) -0.0027(4)
H1y1 -0.0010(3) 0.0322(4)
H1z1 0.0020(4) 0.0000(4)
H1x2 0.0012(6) 0.0001(7)
H1y2 -0.0001(4) -0.0001(4)
H1z2 -0.0001(5) -0.0007(5)
H2x1 0 0
H2y1 -0.0039(4) 0.0318(4)
H2z1 0 0
H2x2 0.0009(9) 0.0005(9)
H2y2 0 0
H2z2 -0.0003(7) -0.0015(7)
H1nx1 0 0
H1ny1 0.0181(5) 0.0290(5)
H1nz1 0 0
H1nx2 0.0008(9) 0.0020(9)
H1ny2 0 0
H1nz2 -0.0007(8) -0.0009(8)
H3ax1 0 0
H3ay1 -0.0102(6) 0.0303(6)
H3az1 0 0
H3ax2 0.0000(10) -0.0010(10)
H3ay2 0 0
H3az2 0.0001(8) -0.0003(8)
H2nx1 -0.0002(4) -0.0013(4)
H2ny1 0.0046(3) 0.0320(3)
H2nz1 -0.0070(4) 0.0000(4)
H2nx2 0.0010(6) 0.0000(6)
H2ny2 -0.0007(3) -0.0001(3)
H2nz2 -0.0012(5) 0.0007(5)
H3bx1 0.0002(5) 0.0008(5)
H3by1 0.0052(4) 0.0312(4)
H3bz1 0.0094(5) -0.0016(5)
H3bx2 -0.0002(7) 0.0002(7)
H3by2 -0.0002(4) -0.0002(4)
H3bz2 -0.0011(7) -0.0019(7)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Co1U111 Co1 U11 1
Co1U221 Co1 U22 1
Co1U331 Co1 U33 1
Co1U121 Co1 U12 1
Co1U131 Co1 U13 1
Co1U231 Co1 U23 1
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
O3U111 O3 U11 1
O3U221 O3 U22 1
O3U331 O3 U33 1
O3U121 O3 U12 1
O3U131 O3 U13 1
O3U231 O3 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
C3U111 C3 U11 1
C3U221 C3 U22 1
C3U331 C3 U33 1
C3U121 C3 U12 1
C3U131 C3 U13 1
C3U231 C3 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
H1U111 H1 U11 1
H1U221 H1 U22 1
H1U331 H1 U33 1
H1U121 H1 U12 1
H1U131 H1 U13 1
H1U231 H1 U23 1
H2U111 H2 U11 1
H2U221 H2 U22 1
H2U331 H2 U33 1
H2U121 H2 U12 1
H2U131 H2 U13 1
H2U231 H2 U23 1
H1nU111 H1n U11 1
H1nU221 H1n U22 1
H1nU331 H1n U33 1
H1nU121 H1n U12 1
H1nU131 H1n U13 1
H1nU231 H1n U23 1
H3aU111 H3a U11 1
H3aU221 H3a U22 1
H3aU331 H3a U33 1
H3aU121 H3a U12 1
H3aU131 H3a U13 1
H3aU231 H3a U23 1
H2nU111 H2n U11 1
H2nU221 H2n U22 1
H2nU331 H2n U33 1
H2nU121 H2n U12 1
H2nU131 H2n U13 1
H2nU231 H2n U23 1
H3bU111 H3b U11 1
H3bU221 H3b U22 1
H3bU331 H3b U33 1
H3bU121 H3b U12 1
H3bU131 H3b U13 1
H3bU231 H3b U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1U111 0.000(3) 0
Co1U221 -0.001(3) 0
Co1U331 0.003(3) 0
Co1U121 -0.006(2) 0
Co1U131 -0.002(2) 0
Co1U231 0.003(2) 0
O1U111 -0.0009(8) 0.0011(9)
O1U221 0.0003(11) -0.0017(11)
O1U331 0.0021(8) 0.0002(9)
O1U121 -0.0006(8) 0.0013(8)
O1U131 0.0006(7) -0.0003(7)
O1U231 0.0026(7) -0.0013(7)
O2U111 0.0005(9) -0.0005(9)
O2U221 0.0004(11) 0.0010(11)
O2U331 -0.0009(9) -0.0008(8)
O2U121 -0.0020(8) -0.0001(8)
O2U131 0.0019(7) 0.0005(7)
O2U231 0.0030(7) 0.0001(7)
O3U111 -0.0024(9) -0.0019(9)
O3U221 -0.0004(11) 0.0003(11)
O3U331 0.0019(8) -0.0002(8)
O3U121 0.0002(8) 0.0010(8)
O3U131 0.0007(7) -0.0029(7)
O3U231 0.0023(7) -0.0009(8)
N1U111 0 0
N1U221 0 0
N1U331 0 0
N1U121 -0.0017(9) -0.0011(9)
N1U131 0 0
N1U231 0.0016(8) -0.0013(8)
C1U111 0.0005(8) -0.0013(8)
C1U221 -0.0005(9) -0.0013(10)
C1U331 -0.0013(7) 0.0012(7)
C1U121 -0.0006(7) -0.0007(7)
C1U131 0.0002(6) 0.0004(7)
C1U231 0.0041(7) 0.0000(7)
C3U111 0 0
C3U221 0 0
C3U331 0 0
C3U121 0.0006(13) 0.0023(13)
C3U131 0 0
C3U231 0.0039(11) 0.0000(11)
C2U111 0 0
C2U221 0 0
C2U331 0 0
C2U121 0.0007(9) 0.0030(9)
C2U131 0 0
C2U231 0.0038(9) 0.0036(10)
H1U111 -0.0004(19) 0.000(2)
H1U221 0.002(2) 0.004(3)
H1U331 -0.0038(19) -0.0021(19)
H1U121 0.0008(19) 0.0024(19)
H1U131 -0.0040(16) -0.0019(17)
H1U231 0.0030(17) -0.0020(17)
H2U111 0 0
H2U221 0 0
H2U331 0 0
H2U121 -0.005(2) -0.003(2)
H2U131 0 0
H2U231 0.0013(19) -0.003(2)
H1nU111 0 0
H1nU221 0 0
H1nU331 0 0
H1nU121 0.006(2) 0.002(3)
H1nU131 0 0
H1nU231 -0.003(2) 0.002(2)
H3aU111 0 0
H3aU221 0 0
H3aU331 0 0
H3aU121 0.003(3) -0.001(3)
H3aU131 0 0
H3aU231 0.011(3) 0.003(3)
H2nU111 0.0044(19) 0.0018(19)
H2nU221 0.001(2) -0.002(2)
H2nU331 -0.0012(17) -0.0001(17)
H2nU121 -0.0010(18) 0.0001(18)
H2nU131 -0.0010(14) -0.0037(14)
H2nU231 0.0053(15) -0.0010(15)
H3bU111 -0.001(2) -0.004(2)
H3bU221 -0.006(3) 0.006(3)
H3bU331 0.005(3) 0.002(3)
H3bU121 0.000(2) -0.003(2)
H3bU131 -0.0012(18) 0.0026(19)
H3bU231 0.000(2) 0.000(2)