mils028

Table 1 Crystal data and structure refinement for mils028.

Identification code	mils028
Empirical formula	C102H106LiN6O4Co
Formula weight	1545.79
Temperature/K	200.00
Crystal system	triclinic
Space group	P-1
a/Å	12.9852(3)
b/Å	13.0369(3)
c/Å	25.3459(6)
α/°	101.9050(10)
β/°	90.0310(10)
γ/°	90.0230(10)
Volume/Å3	4198.43(17)
Z	2
ρcalcg/cm3	1.223
μ/mm‑1	2.044
F(000)	1644.0
Crystal size/mm3	0.237 × 0.187 × 0.122
Radiation	CuKα (λ = 1.54178)
2Θ range for data collection/°	3.562 to 149.248
Index ranges	-15 ≤ h ≤ 16, -15 ≤ k ≤ 16, -27 ≤ l ≤ 31
Reflections collected	65963
Independent reflections	16385 [Rint = 0.0422, Rsigma = 0.0378]
Data/restraints/parameters	16385/0/1039
Goodness-of-fit on F2	1.050
Final R indexes [I>=2σ (I)]	R1 = 0.0487, wR2 = 0.1186
Final R indexes [all data]	R1 = 0.0563, wR2 = 0.1232
Largest diff. peak/hole / e Å-3	0.22/-0.42

Experimental

Single crystals of C₁₀₂H₁₀₆LiN₆O₄Co [mils028] were []. A suitable crystal was selected and [] on a Bruker Venture Photon III diffractometer. The crystal was kept at 200.00 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 [mils028]

Crystal Data for C₁₀₂H₁₀₆LiN₆O₄Co (M =1545.79 g/mol): triclinic, space group P-1 (no. 2), a = 12.9852(3) Å, b = 13.0369(3) Å, c = 25.3459(6) Å, α = 101.9050(10)°, β = 90.0310(10)°, γ = 90.0230(10)°, V = 4198.43(17) Å³, Z = 2, T = 200.00 K, μ(CuKα) = 2.044 mm^-1, Dcalc = 1.223 g/cm³, 65963 reflections measured (3.562° ≤ 2Θ ≤ 149.248°), 16385 unique (R_int = 0.0422, R_sigma = 0.0378) which were used in all calculations. The final R₁ was 0.0487 (I > 2σ(I)) and wR₂ was 0.1232 (all data).

Refinement model description

Number of restraints - 0, number of constraints - unknown.

Details:

1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,
 H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,
 H10B), C101(H10C,H10D), C102(H10E,H10F)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C30(H30), C37(H37), C39(H39), C45(H45), C49(H49), C50(H50), C51(H51),
 C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68), C71(H71), C73(H73), C80(H80), C82(H82)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C86(H86A,H86B,H86C)

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