Crystallography Open Database

Information card for entry 7226696

Preview

Coordinates	7226696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 Br4 Ca N4 O8
Calculated formula	C40 H30 Br4 Ca N4 O8
Title of publication	Four calcium(ii) coordination polymers based on 2,5-dibromoterephthalic acid and different N-donor organic species: syntheses, structures, topologies, and luminescence properties
Authors of publication	Sun, Yuexin; Sun, Yayong; Zheng, Hao; Wang, Hongli; Han, Yi; Yang, Yu; Wang, Lei
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	44
Pages of publication	8664
a	11.0693 ± 0.0005 Å
b	12.9647 ± 0.0003 Å
c	13.6267 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1955.57 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	48
Hermann-Mauguin space group symbol	P n n n
Hall space group symbol	-P 2ab 2bc
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190084 (current)	2017-01-09	cif/ Updating files of 7226695, 7226696, 7226697, 7226698 Original log message: Adding full bibliography for 7226695--7226698.cif.	7226696.cif
186885	2016-10-04	cif/ Adding structures of 7226695, 7226696, 7226697, 7226698 via cif-deposit CGI script.	7226696.cif