Crystallography Open Database

Information card for entry 2018268

2018267 << 2018268 >> 2018269

Preview

Coordinates	2018268.cif
Structure factors	2018268.hkl
Original IUCr paper	HTML

Structure parameters

Common name	[tris(2-aminoethoxy)trihydroxyhexaborato]nickel(II)
Chemical name	[1,5,9-tris(2-aminoethoxy)-3,7,11-trihydroxy- 3,7,11-tribora-1,5,9-triborata-2,4,6,8,10,12-hexaoxa-13- oxoniatricyclo[7.3.1.0^5,13^]tridecane]nickel(II)
Formula	C6 H21 B6 N3 Ni O13
Calculated formula	C6 H21 B6 N3 Ni O13
SMILES	[B]123OB(O)O[B]45[O]3[B](OB(O2)O)([O]2[Ni]36([NH2]CC[O]13)([NH2]CC2)[NH2]CC[O]56)OB(O4)O
Title of publication	Two new transition metal inorganic‒organic hybrid borates: [tris(2-aminoethoxy)trihydroxyhexaborato]cobalt(II) and its nickel(II) analogue
Authors of publication	Lan, Shao-Min; Di, Wen-Jing; Shao, Zhi-Dong; Liang, Yun-Xiao
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	m338 - m341
a	15.2217 ± 0.0018 Å
b	15.2217 ± 0.0018 Å
c	15.2217 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3526.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180851 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/82.	2018268.cif 2018268.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018268.cif 2018268.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018268.cif 2018268.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018268.cif 2018268.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2018268.cif 2018268.hkl
30799	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2018267, 2018268 via cif-deposit CGI script.	2018268.cif