Crystallography Open Database

Information card for entry 7150019

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Coordinates	7150019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C180 H132 N4 Ni
Calculated formula	C180 H132 N4 Ni
Title of publication	Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Authors of publication	Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru
Journal of publication	Organic & biomolecular chemistry
Year of publication	2005
Journal volume	3
Journal issue	3
Pages of publication	448 - 453
a	19.2176 ± 0.0008 Å
b	19.2176 ± 0.0008 Å
c	36.142 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	13347.8 ± 1.1 Å³
Cell temperature	123.2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.173
Goodness-of-fit parameter for all reflections included in the refinement	1.412
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7150019.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150019.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150019.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150019.cif
1648	2010-10-21	cif/7/, cif/1/ Redepositing files from the 2005-RSC processing that were unambiguously identified by the cod_numbers program. Two files in COD were found truncated, and one has coordinates published in a journal that differ slightly from the COD entry; also the journal name is different -- most probably, the structure was update during publication. I assume however that the currently deposited structures are better description of the publisted research results, and thus overwrite the differing files. The command was: ( set -x; pwd; for i in */outputs/numbers.lst; \ do ( cd $(dirname $(dirname $i)); \ awk '{if($(NF-1)==1)print $NF,$(NF-2)}' outputs/numbers.lst \ \| while read -a line; \ do \ L=$(echo ${line[1]} \ \| awk '{print substr($0,0,1)}'); \ NEW=${line[0]}; \ OLD=~/struct/cod/cif/$L/${line[1]}.cif; \ cif_filter --renumber --start-data ${line[1]} \ $NEW --add-cif-header $OLD > $OLD; \ done ) \ done ) \ 2>&1 \| tee ~/struct/cod/cif/redeposit-2005-RSC.log File 7/7150115.cif was in addition corrected manually (some s.d. values table were specified in an incorrect format).	7150019.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.	7150019.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.	7150019.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/'	7150019.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150019.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.	7150019.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)	7150019.cif