Diffraction Structure — Structure, Conductivity, and Magnetic Properties of (Phthalocyaninato)nickel(II) Bromide

Measurement evidence

Diffraction Structure

Structure, Conductivity, and Magnetic Properties of (Phthalocyaninato)nickel(II) Bromide · Palmer S.M., Stanton J.L., Hoffman B.M. et al. · Inorganic Chemistry · 1986 · 2296-2300

1 measurement group · 13 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Single-crystal X-ray diffraction on a CAD-4 diffractometer with graphite-monochromated Mo Kalpha radiation

X-ray diffraction and scattering

single crystals of Ni(pc)Br · Single Crystal

Cell parameters determined at 167 K; intensity data collected at 167(1) K by theta-2theta scan technique.

Temperature: 167
Geometry: Needle crystal of square cross section; faces {100} and {001}; crystal volume 2.4 x 10^-4 mm^3.
Context: pristine Ni(pc)Br single crystal
Measurement source: 2296-2297 · Experimental Section - X-ray Structural Study of Ni(pc)Br · Table I; Table II

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
unit cell a	13.793 (7)	—	(7)	Table Exact Reported	2297 · Crystal Data and Experimental Details · Table I
refined Br occupancy per Ni	0.952 (14) per Ni, taken to be 1.0	—	(14)	Text Exact Reported	2297 · X-ray Structural Study
unit cell c	6.431 (4)	—	(4)	Table Exact Reported	2297 · Crystal Data and Experimental Details · Table I
calculated density at 167 K	1.767 at 167(1) K	—	temperature 167(1) K	Table Exact Reported	2297 · Crystal Data and Experimental Details · Table I
crystallographic formula	C32H16BrN8Ni	—	—	Table Exact Reported	2297 · Crystal Data and Experimental Details · Table I
formula weight	651.15	—	—	Table Exact Reported	2297 · Crystal Data and Experimental Details · Table I
Ni-Ni interstack spacing	13.79 (1)	—	(1)	Table Exact Reported	2299 · Discussion · Table VI
Ni-Ni intrastack spacing	3.216 (2)	—	(2)	Table Exact Reported	2299 · Discussion · Table VI
degree of oxidation	1/3 electron/Ni(pc) ring	—	—	Text Exact Reported	2296 · Abstract
space group	D4h^2-P4/mcc	—	—	Text Exact Reported	2296 · Abstract
successive ring stagger angle	39.1 (6)	—	(6)	Text Exact Reported	2298 · Description of the Structure of Ni(pc)Br
unit cell volume	1224 (2)	—	(2)	Table Exact Reported	2297 · Crystal Data and Experimental Details · Table I
formula units per unit cell	Z = 2	—	—	Table Exact Reported	2297 · Crystal Data and Experimental Details · Table I