Crystallography Open Database

Information card for entry 4329418

Preview

Coordinates	4329418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H43 Cu N3 O8
Calculated formula	C47 H43 Cu N3 O8
Title of publication	Synthesis, Structures, and Properties of Two Three-Dimensional Metal-Organic Frameworks, Based on Concurrent Ligand Extension
Authors of publication	Dabin Shi; Yanwei Ren; Huanfeng Jiang; Bowei Cai; Jiaxian Lu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6498 - 6506
a	18.023 ± 0.004 Å
b	18.952 ± 0.004 Å
c	12.389 ± 0.003 Å
α	90°
β	90.84 ± 0.03°
γ	90°
Cell volume	4231.3 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	566 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1467
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.2317
Weighted residual factors for all reflections included in the refinement	0.2755
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
179397 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/94.	4329418.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.	4329418.cif
78475	2013-04-02	cif/ Adding structures of 4329418 via cif-deposit CGI script.	4329418.cif