B-IncStrDB

β-Technetium Dichloride: Solid-State Modulated Structure, Electronic Structure, and Physical Properties

Authors:

Malliakas, Christos D.; Poineau, Frederic; Johnstone, Erik V.; Weck, Philippe F.; Kim, Eunja; Scott, Brian L.; Forster, Paul M.; Kanatzidis, Mercouri G.; Czerwinski, Kenneth R.; Sattelberger, Alfred P.

Journal:

Journal of the American Chemical Society 135 15955-15962 (2013)

DOI:

https://dx.doi.org/10.1021/ja408459k

B-IncStrDB ID: R5xfPuJjAD0 Entry date: 2022-01-10 Last revision: 2022-01-10

Download CIF

Open in JSmol

I

Chemical data

Structural Formula Sum: Cl2 Tc1 [ Help ]

Formula weight: 167.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: I2/m(1/21/2γ)s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

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

a: 8.5908(14) Å [ Help ]

b: 8.5908(14) Å [ Help ]

c: 3.4251(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 252.78(7) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.500000	0.500000	0.250000

Z: 4 [ Help ]

Cell determination reflection Nb.: 7782 [ Help ]

θ(min) for cell determination: 3.24 ° [ Help ]

θ(max) for cell determination: 35.24 ° [ Help ]

Cell measurement temperature: 100 K [ Help ]

μ: 7.399 mm^-1 [ Help ]

Absorption correction type: integration [ Help ]

Absorption correction remarks: X-Shape2 [ Help ]

Minimum transmission factor: 0.3403 [ Help ]

Maximum transmission factor: 0.8447 [ Help ]

Refinement details

Total nb. of reflections: 1610 [ Help ]

Nb. of observed reflections: 1445 [ Help ]

Intense reflections threshold: I>2σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

R(obs): 0.0787 [ Help ]

wR(obs): 0.2114 [ Help ]

R(all): 0.0900 [ Help ]

wR(all): 0.2211 [ Help ]

S(all): 1.99 [ Help ]

S(obs): 2.01 [ Help ]

Nb. of reflections: 1610 [ Help ]

Nb. of parameters: 55 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 20 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0064I²) [ Help ]

Δ/σ(max): 0.0464 [ Help ]

Δ/σ(mean): 0.0111 [ Help ]

Δρ(max): 8.92 e_Å^-3 [ Help ]

Δρ(min): -5.98 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 3300(400) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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
Tc1	Tc	0.10744(17)	0.43681(18)	0	Uani	0.0141(4)	8	0.25	d	.	.	.
Tc2	Tc	-0.06279(15)	0.39314(15)	0	Uani	0.0141(4)	8	0.25	d	.	.	.
Cl1	Cl	0.0662(3)	0.2459(3)	0.5	Uani	0.0072(6)	4	1	d	.	.	.
Cl2	Cl	0.2540(3)	0.5655(3)	0.5	Uani	0.0075(6)	4	1	d	.	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Tc1	Tc	0.0155(8)	0.0133(8)	0.0135(7)	-0.0018(6)	0.002(2)	-0.004(2)
Tc2	Tc	0.0155(8)	0.0133(8)	0.0135(7)	-0.0018(6)	0.002(2)	-0.004(2)
Cl1	Cl	0.0087(11)	0.0066(12)	0.0062(9)	0.0014(9)	0	0
Cl2	Cl	0.0064(11)	0.0092(12)	0.0070(10)	-0.0001(9)	0	0

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

Wave vector code	q_1
1	1

Definition of ortho-harmonics in crenel intervals: (Show/hide table) [ Help ]

Ortho set id	Center (x0)	Width	Completeness
1	0.020000	0.500000	0.950000
2	0.420000	0.500000	0.950000

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
Tc1	0.02	0.5
Tc2	0.42	0.5

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Cl1x1	Cl1	x	1
Cl1y1	Cl1	y	1
Cl1z1	Cl1	z	1
Cl2x1	Cl2	x	1
Cl2y1	Cl2	y	1
Cl2z1	Cl2	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Cl1x1	0.0017(4)	-0.0011(2)
Cl1y1	-0.0008(3)	0.0006(2)
Cl1z1	0.0071(5)	0.0106(8)
Cl2x1	0.0012(2)	0.0019(4)
Cl2y1	0.0019(2)	0.0030(3)
Cl2z1	-0.0143(8)	0.0091(5)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
Cl1U111	Cl1	U11	1
Cl1U221	Cl1	U22	1
Cl1U331	Cl1	U33	1
Cl1U121	Cl1	U12	1
Cl1U131	Cl1	U13	1
Cl1U231	Cl1	U23	1
Cl2U111	Cl2	U11	1
Cl2U221	Cl2	U22	1
Cl2U331	Cl2	U33	1
Cl2U121	Cl2	U12	1
Cl2U131	Cl2	U13	1
Cl2U231	Cl2	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Cl1U111	0.0039(13)	-0.0026(8)
Cl1U221	-0.0002(10)	0.0001(6)
Cl1U331	0.0028(10)	-0.0019(7)
Cl1U121	-0.0020(8)	0.0013(6)
Cl1U131	0.0016(6)	0.0024(8)
Cl1U231	-0.0012(5)	-0.0018(7)
Cl2U111	0.0003(8)	0.0004(13)
Cl2U221	0.0002(7)	0.0002(10)
Cl2U331	0.0028(7)	0.0045(10)
Cl2U121	-0.0012(5)	-0.0019(8)
Cl2U131	-0.0029(8)	0.0018(5)
Cl2U231	-0.0020(8)	0.0013(5)

ADP ortho-harmonics coefficients: (Show/hide table) [ Help ]

Atom site label	Tensor element	Ortho set id	Ortho set order	Ortho set coefficient
Tc1	U11	1	1	-0.0098(8)
Tc1	U22	1	1	-0.0078(10)
Tc1	U33	1	1	-0.0073(8)
Tc1	U12	1	1	0.0026(6)
Tc1	U13	1	1	-0.0010(8)
Tc1	U23	1	1	0.0001(7)
Tc1	U11	1	2	0.0194(11)
Tc1	U22	1	2	0.0166(11)
Tc1	U33	1	2	0.0191(7)
Tc1	U12	1	2	-0.0016(10)
Tc1	U13	1	2	0.0020(15)
Tc1	U23	1	2	-0.0021(13)
Tc2	U11	2	1	-0.0098(8)
Tc2	U22	2	1	-0.0078(10)
Tc2	U33	2	1	-0.0073(8)
Tc2	U12	2	1	0.0026(6)
Tc2	U13	2	1	-0.0010(8)
Tc2	U23	2	1	0.0001(7)
Tc2	U11	2	2	0.0194(11)
Tc2	U22	2	2	0.0166(11)
Tc2	U33	2	2	0.0191(7)
Tc2	U12	2	2	-0.0016(10)
Tc2	U13	2	2	0.0020(15)
Tc2	U23	2	2	-0.0021(13)