Crystallography Open Database

Information card for entry 4505349

Preview

Coordinates	4505349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H32 Cl4 Cu2 Hg3 N14
Calculated formula	C54 H32 Cl4 Cu2 Hg3 N14
SMILES	C(#N)[Hg]1([Cl][Hg](C#N)(C#N)[Cl]1)C#N.C(#N)[Hg]C#N.c1ccc2ccc3ccc[n]4[Cu]5([n]6cccc7c6c6[n]5cccc6cc7)(Cl)[n]1c2c34.c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14([n]2cccc3ccc4ccc[n]1c4c23)Cl
Title of publication	Tuning the Structures of Mercury Cyanide-Based Coordination Polymers with Transition Metal Cations
Authors of publication	Draper, Neil D.; Batchelor, Raymond J.; Leznoff, Daniel B.
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	3
Pages of publication	621
a	10.339 ± 0.002 Å
b	10.911 ± 0.002 Å
c	12.723 ± 0.003 Å
α	69.811 ± 0.017°
β	77.55 ± 0.02°
γ	82.228 ± 0.018°
Cell volume	1312.5 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for all reflections included in the refinement	0.0345
Goodness-of-fit parameter for all reflections included in the refinement	1.4479
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270074 (current)	2021-10-24	cif/4 Fixing Z values and formulae	4505349.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505349.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505349.cif
51397	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505344, 4505345, 4505346, 4505347, 4505348, 4505349, 4505350, 4505351, 4505352 via cif-deposit CGI script.	4505349.cif