Crystallography Open Database

Information card for entry 2104685

Preview

Coordinates	2104685.cif
Structure factors	2104685.hkl
Original IUCr paper	HTML

Structure parameters

Formula	Cr2 O7 P2
Calculated formula	Cr2.1692 O7.3366 P1.9996
Title of publication	Modulation functions of incommensurately modulated Cr~2~P~2~O~7~ studied by the maximum entropy method (MEM)
Authors of publication	Li, Liang; Schönleber, Andreas; van Smaalen, Sander
Journal of publication	Acta Crystallographica Section B
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	130 - 140
a	7.0192 Å
b	8.4063 Å
c	4.6264 Å
α	90°
β	108.611°
γ	90°
Cell volume	258.708 Å³
Ambient diffraction temperature	293 K
Number of distinct elements	3
Hermann-Mauguin space group symbol	C2/m(\a0\g)-1s
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.58
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Duplicate of	2104683
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180905 (current)	2016-04-02	hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/46.	2104685.cif 2104685.hkl
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104685.cif 2104685.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104685.cif 2104685.hkl
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	2104685.cif 2104685.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2104685.cif 2104685.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104685.cif 2104685.hkl
1157	2010-05-06	hkl/ Adding Fobs data for the recent IUCr deposition.	2104685.cif 2104685.hkl
1146	2010-05-03	cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition.	2104685.cif