Pu_mnt_082322_0m

Table 1 Crystal data and structure refinement for Pu_mnt_082322_0m.

Identification code	Pu_mnt_082322_0m
Empirical formula	C28H18K5N14PuS8
Formula weight	1244.54
Temperature/K	100.00
Crystal system	monoclinic
Space group	P21/n
a/Å	14.1718(10)
b/Å	18.5779(11)
c/Å	18.0434(11)
α/°	90
β/°	91.772(2)
γ/°	90
Volume/Å3	4748.2(5)
Z	4
ρcalcg/cm3	1.741
μ/mm‑1	2.217
F(000)	2404.0
Crystal size/mm3	0.28 × 0.17 × 0.076
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	3.616 to 57.5
Index ranges	-19 ≤ h ≤ 19, -25 ≤ k ≤ 25, -24 ≤ l ≤ 24
Reflections collected	121100
Independent reflections	12305 [Rint = 0.0446, Rsigma = 0.0234]
Data/restraints/parameters	12305/45/539
Goodness-of-fit on F2	1.132
Final R indexes [I>=2σ (I)]	R1 = 0.0456, wR2 = 0.1026
Final R indexes [all data]	R1 = 0.0561, wR2 = 0.1080
Largest diff. peak/hole / e Å-3	1.79/-1.77

Experimental

Single crystals of C₂₈H₁₈K₅N₁₄PuS₈ [Pu_mnt_082322_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 [Pu_mnt_082322_0m]

Crystal Data for C₂₈H₁₈K₅N₁₄PuS₈ (M =1244.54 g/mol): monoclinic, space group P2₁/n (no. 14), a = 14.1718(10) Å, b = 18.5779(11) Å, c = 18.0434(11) Å, β = 91.772(2)°, V = 4748.2(5) Å³, Z = 4, T = 100.00 K, μ(MoKα) = 2.217 mm^-1, Dcalc = 1.741 g/cm³, 121100 reflections measured (3.616° ≤ 2Θ ≤ 57.5°), 12305 unique (R_int = 0.0446, R_sigma = 0.0234) which were used in all calculations. The final R₁ was 0.0456 (I > 2σ(I)) and wR₂ was 0.1080 (all data).

Refinement model description

Number of restraints - 45, number of constraints - unknown.

Details:

1. Restrained distances
 K4-N10
 2.72 with sigma of 0.02
 N10-C19
 1.1 with sigma of 0.02
 C20-C19
 1.46 with sigma of 0.02
 C016-C017 ≈ C016-C21
 with sigma of 0.02
 C016-C017 ≈ C0-C017
 with sigma of 0.02
 C017-C0 ≈ C21-C0
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(N10) ≈ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C20) ≈ Ueq, Uanis(C19) ≈ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C017) ≈ Ueq, Uanis(C21) ≈ Ueq, Uanis(C016) ≈ Ueq, Uanis(C0)
≈ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C016(0.6667) C017(0.6667) H01A(0.6667) H01B(0.6667) H01C(0.6667)
 C0(0.3333) C21(0.3333) H21A(0.3333) H21B(0.3333) H21C(0.3333) N9(0.3333)
 N11(0.6667)
4.a Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01E(H01G,H01H,H01I), C01F(H01J,
 H01K,H01L), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)

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