Crystallography Open Database

Information card for entry 4000339

Preview

Coordinates	4000339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H58 B4 Cl2 N8 O34 P8 Zn4
Calculated formula	C24 H58 B4 Cl2 N8 O34 P8 Zn4
Title of publication	(C6H14N2){Zn[ZnB2P4O15(OH)2]·(C6H13N2)Cl}: A new templated zincoborophosphate
Authors of publication	Huang, Ya-Xi; Schäfer, Gerd; Carrillo-Carbrera, Wilder; Borrmann, Horst; Cardoso Gil, Raul; Kniep, Rüdiger
Journal of publication	Chemistry of Materials
Year of publication	2003
Journal volume	15
Journal issue	26
Pages of publication	4930 - 4935
a	17.0426 ± 0.0011 Å
b	9.3703 ± 0.0005 Å
c	16.1975 ± 0.0008 Å
α	90°
β	96.894 ± 0.003°
γ	90°
Cell volume	2567.9 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	8
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	0.0879
Residual factor for significantly intense reflections	0.064
Weighted residual factors for significantly intense reflections	0.1153
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
198539 (current)	2017-07-07	cif/4/00/03/ (antanas@echidna.ibt.lt) Changing the space group from '-P 2yab' to '-P 2ybc' in entry 4000339 after consulting the original publication. All related space group information was changed accordingly.	4000339.cif
198538	2017-07-07	cif/4/00/03/ (antanas@echidna.ibt.lt) Updating bibliography in entry 4000339.	4000339.cif
178377	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000339.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4000339.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4000339.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.	4000339.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4000339.cif
136	2008-02-21	10 files corrected.	4000339.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	4000339.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/'	4000339.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4000339.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.	4000339.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)	4000339.cif