Crystallography Open Database

Information card for entry 4503056

Preview

Coordinates	4503056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 N2 O12 Zn3
Calculated formula	C28 H22 N2 O12 Zn3
Title of publication	Rational Design and Control of the Dimensions of Channels in a Series of 3D Pillared Metal−Organic Frameworks: Synthesis, Structures, Adsorption, and Luminescence Properties
Authors of publication	Xue, Ming; Zhu, Guangshan; Zhang, Yujian; Fang, Qianrong; Hewitt, Ian J.; Qiu, Shilun
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	2
Pages of publication	427
a	16.016 ± 0.003 Å
b	8.9028 ± 0.0018 Å
c	17.642 ± 0.004 Å
α	90°
β	102.93 ± 0.03°
γ	90°
Cell volume	2451.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.2054
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
179561 (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 4/50/30.	4503056.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.	4503056.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 {}'	4503056.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503056.cif
41317	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503053, 4503054, 4503055, 4503056, 4503057 via cif-deposit CGI script.	4503056.cif