. 2021 Dec 23;144(1):195–211. doi: 10.1021/jacs.1c08214

Table 1. Calculated Distortion Parameters and List of Spin States for Each Asymmetric [MnL]⁺ Cation in Complex 1 at 10, 82, 115, 150, and 250 K.

		temperature
param	Mn site	10 K	82 K	115 K	150 K	250 K
space group		P1(1/2)	P1_(1/2)	P1	Pc	Cc
Z′^a		2	2	4	2	1

ΣMn (deg)^b	Mn1	36.76	37.76	43.92	69.71	63.95
	Mn2	39.66	39.29	53.35	63.28
	Mn3			67
	Mn4			74.6

Φ (deg)^c	Mn1	120.76	126.42	143.23	259.87	240.53
	Mn2	120.76	122.12	180.54	237.27
	Mn3			253.83
	Mn4			271.92

ζ (Å)^d	Mn1	0.395	0.422	0.481	0.783	0.774
	Mn2	0.408	0.413	0.532	0.769
	Mn3			0.77
	Mn4			0.787

spin state	Mn1	S = 1	S = 1	S = 1	S = 2	S = 2
	Mn2	S = 1	S = 1	S = 1	S = 2
	Mn3			S = 2
	Mn4			S = 2

Z′ is the number of independent sites in the asymmetric unit.

ΣMn is the sum of the deviation from 90° of the 12 cis angles of the MnN₄O₂ octahedron.

Φ is the sum of the deviation from 60° of the 24 trigonal angles of the projection of the MnN₄O₂ octahedron onto the trigonal faces.

ζ is the distance distortion parameter, which is the sum of the deviation from individual M–X bond distances with respect to the mean metal–ligand bond distance.⁸⁴

Table 1. Calculated Distortion Parameters and List of Spin States for Each Asymmetric [MnL]+ Cation in Complex 1 at 10, 82, 115, 150, and 250 K.

Table 1. Calculated Distortion Parameters and List of Spin States for Each Asymmetric [MnL]⁺ Cation in Complex 1 at 10, 82, 115, 150, and 250 K.