Crystallography Open Database

Information card for entry 7229931

Preview

Coordinates	7229931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Hg I2 N4 O2
Calculated formula	C19 H18 Hg I2 N4 O2
Title of publication	Recurrent supramolecular motifs in discrete complexes and coordination polymers based on mercury halides: prevalence of chelate ring stacking and substituent effects
Authors of publication	Mahmoudi, Ghodrat; Zaręba, Jan K.; Bauzá, Antonio; Kubicki, Maciej; Bartyzel, Agata; Keramidas, Anastasios D.; Butusov, Leonid; Mirosław, Barbara; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	8
Pages of publication	1065
a	9.9325 ± 0.0018 Å
b	10.233 ± 0.002 Å
c	12.755 ± 0.003 Å
α	91.65 ± 0.02°
β	110.98 ± 0.02°
γ	106.46 ± 0.02°
Cell volume	1148.5 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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 all reflections	0.1182
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	0.825
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
228937 (current)	2019-11-17	cif/ Updating files of 7229927, 7229928, 7229929, 7229930, 7229931 Original log message: Adding full bibliography for 7229927--7229931.cif.	7229931.cif
205011	2018-01-10	cif/ Adding structures of 7229927, 7229928, 7229929, 7229930, 7229931 via cif-deposit CGI script.	7229931.cif