Crystallography Open Database

Information card for entry 8100525

Preview

Coordinates	8100525.cif

Structure parameters

Formula	C36 H72 B2 K Nd O8 P2
Calculated formula	C36 H72 B2 K Nd O8 P2
SMILES	[Nd]123456789%10(P%11[C]1(=[C]2([C]3(=[C]4%11C)C)C)C)(P1[C]5(=[C]6([C]7(=[C]81C)C)C)C)([H][BH2][H]9)[H][BH2][H]%10.[K]12345([O]6CC[O]2CC[O]1CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
Title of publication	Crystal structure of (18-crown-6)bis(tetra-hydrofuran)potassiumbis (2,3,4,5-tetramethylphospholyl)bis(borohydride)neodymium(III), [K (C~12~H~24~O~6~)(C~4~H~8~O)~2~]{[C~4~(CH~3~)~4~P]~2~Nd(BH~4~)~2~}
Authors of publication	Cendrowski-Guillaume, Sophie; Le Gland, Gildas; Ephritikhine, Michel; Nierlich, Martine
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2002
Journal volume	217
Journal issue	1
Pages of publication	35 - 37
a	10.489 ± 0.002 Å
b	11.784 ± 0.002 Å
c	19.103 ± 0.004 Å
α	98.29 ± 0.03°
β	94.07 ± 0.03°
γ	104.26 ± 0.03°
Cell volume	2250.6 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187593 (current)	2016-10-26	cif/8/10/05 Marking atoms 'B1' and 'B2' as having 4 attached hydrogens each since they are a part of the borohydride ion.	8100525.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100525.cif
103365	2014-03-03	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100525.cif
100680	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Added paper volumes.	8100525.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100525.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100525.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100525.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100525.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100525.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100525.cif