Crystallography Open Database

Information card for entry 4502545

Preview

Coordinates	4502545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H57 N3 Na2 O19 Zn3
Calculated formula	C63 H57 N3 Na2 O19 Zn3
Title of publication	Porous Metal−Organic Frameworks Containing Alkali-Bridged Two-Fold Interpenetration: Synthesis, Gas Adsorption, and Fluorescence Properties
Authors of publication	Zou, Ruqiang; Abdel-Fattah, Amr I.; Xu, Hongwu; Burrell, Anthony K.; Larson, Toti E.; McCleskey, Thomas M.; Wei, Qiang; Janicke, Michael T.; Hickmott, Donald D.; Timofeeva, Tatiana V.; Zhao, Yusheng
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	3
Pages of publication	1301
a	17.108 ± 0.004 Å
b	21.644 ± 0.005 Å
c	25.258 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	9353 ± 4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1429
Residual factor for significantly intense reflections	0.1181
Weighted residual factors for significantly intense reflections	0.3362
Weighted residual factors for all reflections included in the refinement	0.3532
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179556 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/25.	4502545.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.	4502545.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 {}'	4502545.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502545.cif
36469	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502545, 4502546, 4502547, 4502548 via cif-deposit CGI script.	4502545.cif