Crystallography Open Database

Information card for entry 4313561

Preview

Coordinates	4313561.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Calcium tetrakis(imidazolyl)borate
Formula	C24 H28 B2 Ca N16 O2
Calculated formula	C24 H28 B2 Ca N16 O2
SMILES	[B](n1cncc1)(n1cncc1)(n1cncc1)n1cncc1.[Ca]([OH2])[OH2].[B](n1cncc1)(n1cncc1)(n1cncc1)n1cncc1
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	9.3893 ± 0.0019 Å
b	9.682 ± 0.0019 Å
c	10.384 ± 0.002 Å
α	93.39 ± 0.03°
β	108.36 ± 0.03°
γ	118.04 ± 0.03°
Cell volume	766.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0702
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4313561.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313561.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313561.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' ) &	4313561.cif
6630	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313561 via cif-deposit CGI script.	4313561.cif