Crystallography Open Database

Information card for entry 4350683

Preview

Coordinates	4350683.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	holkg18
Chemical name	2
Formula	C53 H41 B Br2 Fe N6 O1.5
Calculated formula	C53 H41 B Br2 Fe N6 O1.5
Title of publication	Structural and spectroscopic characterization of iron(II), cobalt(II), and nickel(II) ortho-dihalophenolate complexes: insights into metal-halogen secondary bonding.
Authors of publication	Machonkin, Timothy E.; Boshart, Monica D.; Schofield, Jeremy A.; Rodriguez, Meghan M.; Grubel, Katarzyna; Rokhsana, Dalia; Brennessel, William W.; Holland, Patrick L.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	18
Pages of publication	9837 - 9848
a	12.4836 ± 0.0011 Å
b	12.8222 ± 0.0011 Å
c	15.9833 ± 0.0014 Å
α	89.687 ± 0.002°
β	79.109 ± 0.002°
γ	62.179 ± 0.002°
Cell volume	2211.8 ± 0.3 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1159
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1224
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
239985 (current)	2019-11-25	cif/ Adding structures of 4350682, 4350683, 4350684, 4350685, 4350686, 4350687 via cif-deposit CGI script.	4350683.cif