Crystallography Open Database

Information card for entry 4300170

Preview

Coordinates	4300170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H43 I3 N4 Ni O2
Calculated formula	C35 H43 I3 N4 Ni O2
SMILES	C1(=O)C(=C(C2=Cc3c(c(c4=Cc5c(c(c6=CC7=[N]([Ni](N12)([n]34)[n]56)C(=O)C(=C7CC)CC)CC)CC)CC)CC)CC)CC.[I-](I)I
Title of publication	Redox Characteristics of Nickel and Palladium Complexes of the Open-Chain Tetrapyrrole Octaethylbilindione: A Biliverdin Model
Authors of publication	Pamela A. Lord; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1128 - 1134
a	15.121 ± 0.003 Å
b	16.777 ± 0.003 Å
c	14.628 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3710.9 ± 1.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295972 (current)	2024-11-17	Updated CIF markup in the '_diffrn_measurement_device_type' data item value.	4300170.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300170.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300170.cif
19562	2011-05-20	cif/4 Updating CIFs and SQL entries with data downloaded from Issue 6 of Inorg. Chem. 2000	4300170.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.	4300170.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	4300170.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/'	4300170.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300170.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.	4300170.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)	4300170.cif