Crystallography Open Database

Information card for entry 7112281

Preview

Coordinates	7112281.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Cu N3 O5
Calculated formula	C13 H8 Cu N3 O5
Title of publication	"Click"-extended nitrogen-rich metal-organic frameworks and their high performance in CO2-selective capture.
Authors of publication	Li, Pei-Zhou; Wang, Xiao-Jun; Zhang, Kang; Nalaparaju, Anjaiah; Zou, Ruyi; Zou, Ruqiang; Jiang, Jianwen; Zhao, Yanli
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2014
Journal volume	50
Journal issue	36
Pages of publication	4683 - 4685
a	18.1402 ± 0.001 Å
b	18.1402 ± 0.001 Å
c	18.114 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	5162.1 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	150
Hermann-Mauguin space group symbol	P 3 2 1
Hall space group symbol	P 3 2"
Residual factor for all reflections	0.1497
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.168
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180236 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/22.	7112281.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	7112281.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7112281.cif
109258	2014-04-10	cif/ Adding structures of 7112280, 7112281, 7112282 via cif-deposit CGI script.	7112281.cif