Crystallography Open Database

Information card for entry 4327275

Preview

Coordinates	4327275.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N3 Nd O12 P3
Calculated formula	C21 H27 N3 Nd O12 P3
Title of publication	A Three-Dimensional Framework Structure Constructed from 2-(2-Pyridyl-N-oxide) Ethylphosphonic Acid and Nd(III)
Authors of publication	Xin-min Gan; Brian M. Rapko; Jesse Fox; Iris Binyamin; Sylvie Pailloux; Eileen N. Duesler; Robert T. Paine
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Pages of publication	3741 - 3745
a	21.081 ± 0.003 Å
b	21.081 ± 0.003 Å
c	10.4954 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	4039.4 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0194
Residual factor for significantly intense reflections	0.0165
Weighted residual factors for all reflections	0.0417
Weighted residual factors for all reflections included in the refinement	0.041
Goodness-of-fit parameter for all reflections	1.053
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
179375 (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 4/32/72.	4327275.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4327275.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.	4327275.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327275.cif
60991	2012-06-20	cif/ Adding structures of 4327275 via cif-deposit CGI script.	4327275.cif