Am_mnt_0m

Table 1 Crystal data and structure refinement for Am_mnt_0m.

Identification code	Am_mnt_0m
Empirical formula	AmC28.04N14Na5S8
Formula weight	1147.38
Temperature/K	100.00
Crystal system	monoclinic
Space group	C2/c
a/Å	36.1508(8)
b/Å	13.6587(3)
c/Å	19.4218(4)
α/°	90
β/°	108.9560(10)
γ/°	90
Volume/Å3	9069.9(3)
Z	8
ρcalcg/cm3	1.681
μ/mm‑1	2.146
F(000)	4354.0
Crystal size/mm3	0.419 × 0.27 × 0.217
Radiation	MoKα (λ = 0.71073)
2Θ range for data collection/°	5.352 to 90.692
Index ranges	-72 ≤ h ≤ 70, -27 ≤ k ≤ 27, -38 ≤ l ≤ 38
Reflections collected	447921
Independent reflections	38037 [Rint = 0.0378, Rsigma = 0.0164]
Data/restraints/parameters	38037/84/655
Goodness-of-fit on F2	1.062
Final R indexes [I>=2σ (I)]	R1 = 0.0222, wR2 = 0.0516
Final R indexes [all data]	R1 = 0.0265, wR2 = 0.0531
Largest diff. peak/hole / e Å-3	4.33/-3.31

Experimental

Single crystals of AmC_28.04N₁₄Na₅S₈ [Am_mnt_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 [Am_mnt_0m]

Crystal Data for AmC_28.04375N₁₄Na₅S₈ (M =1147.38 g/mol): monoclinic, space group C2/c (no. 15), a = 36.1508(8) Å, b = 13.6587(3) Å, c = 19.4218(4) Å, β = 108.9560(10)°, V = 9069.9(3) Å³, Z = 8, T = 100.00 K, μ(MoKα) = 2.146 mm^-1, Dcalc = 1.681 g/cm³, 447921 reflections measured (5.352° ≤ 2Θ ≤ 90.692°), 38037 unique (R_int = 0.0378, R_sigma = 0.0164) which were used in all calculations. The final R₁ was 0.0222 (I > 2σ(I)) and wR₂ was 0.0531 (all data).

Refinement model description

Number of restraints - 84, number of constraints - unknown.

Details:

1. Uiso/Uaniso restraints and constraints
C21B ≈ C21A: within 1.5A with sigma of 0.02 and sigma for terminal atoms of
0.02 within 1.5A
C19A ≈ C20A ≈ C19B ≈ C20B: within 1.5A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.5A
C21A ≈ C22A ≈ C21B ≈ C22B: within 1.5A with sigma of 0.01 and sigma
for terminal atoms of 0.01 within 1.5A
Uanis(C20B) ≈ Ueq, Uanis(C20A) ≈ Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
Uanis(C24) ≈ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C30A) ≈ Ueq, Uanis(C30B) ≈ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
2. Others
 Fixed Sof: Na2A(0.5) Na4B(0.5) Na4A(0.5) N15B(0.5) C19B(0.5) C29A(0.5)
 N11A(0.25) C21A(0.25) N14A(0.5) N13B(0.5) C30B(0.5) N12(0.5) N13A(0.5)
 C20A(0.5) C22A(0.25) N14B(0.5) C27A(0.5) C20B(0.5) C19A(0.5) C27B(0.5)
 C24(0.5) Na2B(0.5) C29B(0.5) N15A(0.5) N11B(0.25) C21B(0.25) C22B(0.25)
 C30A(0.5)

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