Crystallography Open Database

Information card for entry 7000252

Preview

Coordinates	7000252.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Chisholm 1614
Formula	C27 H49 B N6 O4 Si Zn
Calculated formula	C27 H49 B N6 O4 Si Zn
SMILES	O([Si](C)(C)C)[Zn]12[n]3c(ccn3[BH](n3ccc(C(C)(C)COC)[n]13)n1ccc(C(C)(C)COC)[n]21)C(C)(C)COC
Title of publication	Synthesis and coordination chemistry of TpCMI complexes where M = Mg, Ca, Sr, Ba and Zn and TpC = tris[3-(2-methoxy-1,1-dimethyl)pyrazolyl]hydroborate
Authors of publication	Chisholm, Malcolm H.; Gallucci, Judith C.; Yaman, Gulsah
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	2
Pages of publication	368 - 374
a	16.0519 ± 0.0004 Å
b	16.0519 ± 0.0004 Å
c	11.0188 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	2458.77 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0427
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179680 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/02.	7000252.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000252.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000252.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000252.cif