Crystallography Open Database

Information card for entry 4313560

Preview

Coordinates	4313560.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	magnesium tetrakis(imidazolyl)borate
Formula	C24 H28 B2 Mg N16 O2
Calculated formula	C24 H28 B2 Mg N16 O2
SMILES	c1nccn1[B](n1ccnc1)(n1ccnc1)n1ccnc1.[Mg]([OH2])[OH2].[B](n1ccnc1)(n1ccnc1)(n1ccnc1)n1ccnc1
Title of publication	Tetrakis(imidazolyl)borate-Based Coordination Polymers: Group II Network Solids, M[B(Im)4]2(H2O)2 (M = Mg, Ca, Sr)
Authors of publication	Barton H. Hamilton; Kathryn A. Kelly; Wilhelm Malasi; Christopher J. Ziegler
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3067 - 3073
a	9.697 ± 0.0019 Å
b	14.113 ± 0.003 Å
c	11.451 ± 0.002 Å
α	90°
β	114.54 ± 0.03°
γ	90°
Cell volume	1425.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1558
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179196 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/35.	4313560.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313560.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313560.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4313560.cif
6629	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313560 via cif-deposit CGI script.	4313560.cif