Crystallography Open Database

Information card for entry 1551036

Preview

Coordinates	1551036.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ca-pyz
Formula	C8 H16 B2 Ca N4
Calculated formula	C8 H16 B2 Ca N4
SMILES	[BH4-].c1nccnc1.[Ca+2].c1nccnc1.[BH4-]
Title of publication	Borohydride-containing coordination polymers: synthesis, air stability and dehydrogenation
Authors of publication	Kadota, Kentaro; Duong, Nghia Tuan; Nishiyama, Yusuke; Sivaniah, Easan; Kitagawa, Susumu; Horike, Satoshi
Journal of publication	Chemical Science
Year of publication	2019
a	11.1233 ± 0.0012 Å
b	10.5994 ± 0.0011 Å
c	11.2028 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1320.8 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Goodness-of-fit parameter for all reflections	2.6101
Method of determination	powder diffraction
Diffraction radiation wavelength	1 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277994 (current)	2022-09-20	cif/1: Fixing Z values and formulae --Esta linea y las que estan cidebajo seran ignoradas-- M 1/50/17/1501756.cif M 1/55/00/1550096.cif M 1/55/00/1550097.cif M 1/55/10/1551036.cif M 1/55/10/1551093.cif M 1/55/11/1551166.cif M 1/55/12/1551258.cif M 1/55/14/1551470.cif M 1/55/17/1551763.cif M 1/55/18/1551829.cif M 1/55/18/1551858.cif M 1/55/26/1552627.cif M 1/55/29/1552921.cif M 1/55/29/1552935.cif M 1/55/34/1553467.cif M 1/55/36/1553602.cif M 1/55/40/1554076.cif M 1/55/45/1554520.cif M 1/55/46/1554608.cif M 1/55/46/1554630.cif M 1/55/50/1555098.cif M 1/55/55/1555541.cif M 1/55/56/1555698.cif M 1/55/57/1555759.cif M 1/55/62/1556260.cif M 1/55/70/1557018.cif M 1/55/70/1557019.cif M 1/55/78/1557811.cif M 1/55/84/1558435.cif M 1/55/85/1558584.cif M 1/55/86/1558679.cif M 1/55/90/1559044.cif M 1/55/93/1559358.cif M 1/55/94/1559474.cif M 1/55/94/1559475.cif M 1/55/98/1559884.cif M 1/55/99/1559911.cif M 1/56/01/1560138.cif M 1/56/15/1561557.cif M 1/56/22/1562206.cif M 1/56/22/1562220.cif M 1/56/27/1562701.cif M 1/56/31/1563166.cif M 1/56/33/1563318.cif M 1/56/39/1563980.cif M 1/56/40/1564076.cif M 1/56/42/1564245.cif M 1/56/45/1564581.cif M 1/56/46/1564685.cif M 1/56/47/1564708.cif M 1/56/49/1564974.cif M 1/56/50/1565031.cif M 1/56/51/1565186.cif M 1/56/55/1565579.cif M 1/56/56/1565610.cif M 1/56/60/1566073.cif M 1/56/60/1566076.cif M 1/56/63/1566370.cif	1551036.cif
215123	2019-05-14	cif/ Adding structures of 1551034, 1551035, 1551036, 1551037, 1551038, 1551039, 1551040, 1551041, 1551042, 1551043, 1551044 via cif-deposit CGI script.	1551036.cif