EuMNT_030121_nbb_0m

Table 1 Crystal data and structure refinement for EuMNT_030121_nbb_0m.

Identification code	EuMNT_030121_nbb_0m
Empirical formula	C28.5EuN14Na5S8
Formula weight	1061.82
Temperature/K	100.00
Crystal system	monoclinic
Space group	C2/c
a/Å	36.199(2)
b/Å	13.5964(8)
c/Å	19.4534(10)
α/°	90
β/°	108.732(2)
γ/°	90
Volume/Å3	9067.3(9)
Z	8
ρcalcg/cm3	1.556
μ/mm‑1	1.839
F(000)	4120.0
Crystal size/mm3	0.2 × 0.2 × 0.1
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	5.154 to 51.402
Index ranges	-44 ≤ h ≤ 44, -16 ≤ k ≤ 16, -23 ≤ l ≤ 23
Reflections collected	76132
Independent reflections	8601 [Rint = 0.0537, Rsigma = 0.0277]
Data/restraints/parameters	8601/54/585
Goodness-of-fit on F2	1.045
Final R indexes [I>=2σ (I)]	R1 = 0.0271, wR2 = 0.0735
Final R indexes [all data]	R1 = 0.0294, wR2 = 0.0753
Largest diff. peak/hole / e Å-3	0.78/-1.19

Experimental

Single crystals of C_28.5EuN₁₄Na₅S₈ [EuMNT_030121_nbb_0m] were []. A suitable crystal was selected and [] on a Bruker APEX-II CCD diffractometer. The crystal was kept at 100.00 K during data collection. Using Olex2 [1], the structure was solved with the Unknown [2] structure solution program using Unknown and refined with the Unknown [3] refinement package using Unknown minimisation.

1. Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341.

Crystal structure determination of [EuMNT_030121_nbb_0m]

Crystal Data for C_28.5EuN₁₄Na₅S₈ (M =1061.82 g/mol): monoclinic, space group C2/c (no. 15), a = 36.199(2) Å, b = 13.5964(8) Å, c = 19.4534(10) Å, β = 108.732(2)°, V = 9067.3(9) Å³, Z = 8, T = 100.00 K, μ(MoKα) = 1.839 mm^-1, Dcalc = 1.556 g/cm³, 76132 reflections measured (5.154° ≤ 2Θ ≤ 51.402°), 8601 unique (R_int = 0.0537, R_sigma = 0.0277) which were used in all calculations. The final R₁ was 0.0271 (I > 2σ(I)) and wR₂ was 0.0753 (all data).

Refinement model description

Number of restraints - 54, number of constraints - unknown.

Details:

1. Uiso/Uaniso restraints and constraints
Uanis(C18) ≈ Ueq, Uanis(C01I) ≈ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
Uanis(C23) ≈ Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C017) ≈ Ueq, Uanis(C0) ≈ Ueq, Uanis(C19) ≈ Ueq, Uanis(C20)
≈ Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.2
Uanis(C01E) ≈ Ueq, Uanis(C21) ≈ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.2
2. Others
 Sof(Na4B)=1-FVAR(1)
 Sof(Na4A)=FVAR(1)
 Sof(N17A)=1-FVAR(2)
 Sof(N17)=FVAR(2)
 Fixed Sof: C017(0.5) C01E(0.5) C01I(0.5) N9(0.5) C17(0.5) N10(0.5) N21(0.5)
 C18(0.5) C19(0.5) C20(0.5) C0(0.5) C21(0.5)

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