MJR_RA_530_1

Table 1 Crystal data and structure refinement for MJR_RA_530_1.

Identification code	MJR_RA_530_1
Empirical formula	ILi7S7Si2
Formula weight	456.08
Temperature/K	100.0
Crystal system	monoclinic
Space group	P21/n
a/Å	14.9024(3)
b/Å	6.03260(10)
c/Å	15.1283(3)
α/°	90
β/°	105.773(2)
γ/°	90
Volume/Å3	1308.83(4)
Z	4
ρcalcg/cm3	2.315
μ/mm‑1	3.414
F(000)	856.0
Crystal size/mm3	0.03 × 0.02 × 0.02
Radiation	synchrotron (λ = 0.6889)
2Θ range for data collection/°	3.298 to 49.67
Index ranges	-18 ≤ h ≤ 18, -7 ≤ k ≤ 7, -18 ≤ l ≤ 18
Reflections collected	14338
Independent reflections	2476 [Rint = 0.0630, Rsigma = 0.0292]
Data/restraints/parameters	2476/2/198
Goodness-of-fit on F2	1.070
Final R indexes [I>=2σ (I)]	R1 = 0.0336, wR2 = 0.0972
Final R indexes [all data]	R1 = 0.0345, wR2 = 0.0983
Largest diff. peak/hole / e Å-3	1.20/-1.35

Experimental

Single crystals of ILi₇S₇Si₂ [MJR_RA_530_1] were []. A suitable crystal was selected and [] on a dectris-CrysAlisPro-abstract goniometer imported dectris images diffractometer. The crystal was kept at 100.0 K during data collection. Using Olex2 [1], the structure was solved with the SHELXT [2] structure solution program using Intrinsic Phasing and refined with the SHELXL [3] refinement package using Least Squares minimisation.

1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.
2. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
3. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Crystal structure determination of [MJR_RA_530_1]

Crystal Data for ILi₇S₇Si₂ (M =456.08 g/mol): monoclinic, space group P2₁/n (no. 14), a = 14.9024(3) Å, b = 6.03260(10) Å, c = 15.1283(3) Å, β = 105.773(2)°, V = 1308.83(4) Å³, Z = 4, T = 100.0 K, μ(synchrotron) = 3.414 mm^-1, Dcalc = 2.315 g/cm³, 14338 reflections measured (3.298° ≤ 2Θ ≤ 49.67°), 2476 unique (R_int = 0.0630, R_sigma = 0.0292) which were used in all calculations. The final R₁ was 0.0336 (I > 2σ(I)) and wR₂ was 0.0983 (all data).

Refinement model description

Number of restraints - 2, number of constraints - unknown.

Details:

1. Others
 1*[Sof(Li4)]+1*[Sof(Li5)]+1*[Sof(Li6)]+1*[Sof(Li7)]+1*[Sof(Li8)]+1*
 [Sof(Li10)]=3 with esd of 0.001
 1*[Sof(Li9)]+1*[Sof(Li11)]=1 with esd of 0.001

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