Crystallography Open Database

Information card for entry 7217925

Preview

Coordinates	7217925.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Creatine formic acid solvate
Formula	C5 H11 N3 O4
Calculated formula	C5 H11 N3 O4
SMILES	[O-]C(=O)CN(C(=[NH2+])N)C.OC=O
Title of publication	Structure and stability of two polymorphs of creatine and its monohydrate
Authors of publication	Arlin, Jean-Baptiste; Bhardwaj, Rajni M.; Johnston, Andrea; Miller, Gary J.; Bardin, Julie; MacDougall, Fiona; Fernandes, Philippe; Shankland, Kenneth; David, William I. F.; Florence, Alastair J.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8197
a	17.4929 ± 0.0014 Å
b	4.7791 ± 0.0004 Å
c	10.1101 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	845.21 ± 0.12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7215664
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180510 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/79.	7217925.cif
124581	2014-10-05	cif/ (saulius@koala.ibt.lt) Marking up 890 duplicates of COD. The duplicates were indentified as entries havin identical DOIs, cell length parameters and formulae, unspecified or identical RI R-factors, and not already marked as duplicates or suboptimal structures. Furthermore, coordinates had to be identical when comparing results of cif2ref conversion: codsql \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null and (d1.RI is null or d2.RI is null or d1.RI = d2.RI) and d1.file > d2.file and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ \| awk '{print $1, $3}' \ \| xargs codid2file \ \| xargs -n2 \ \| xargs -i bash -c ' \ CIF1=$(echo {} \| awk "{print \$1}"); \ CIF2=$(echo {} \| awk "{print \$2}"); \ echo -e "\n=== {} ==="; \ diff -bw -u <(cif2ref $CIF1) <(cif2ref $CIF2)' \ \| perl -00 -ne 'print unless /^(-\|\+)/m' \ \| grep . > ~/duplicates-2014-10-05.lst The resulting '~/duplicates-2014-10-05.lst' was post-processed as follows: awk '{print $2, $3}' duplicates-2014-10-05.lst \ \| xargs -i bash -c ' \ ID2=$(basename $(echo {} \| awk "{print \$2}") .cif); \ CIF1=$(echo {} \| awk "{print \$1}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $CIF1' Structures from one powder diffraction paper were reverted: svn revert /home/saulius/struct/cod/cif/4/12/19/412199[567].cif And two files with more than one duplicate identified were fixed by hand: emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054322.cif emacs -nw /home/saulius/struct/cod/cif/7/05/43/7054325.cif	7217925.cif
123188	2014-09-07	cif/ Adding structures of 7217923, 7217924, 7217925 via cif-deposit CGI script.	7217925.cif