Crystallography Open Database

Information card for entry 4115645

Preview

Coordinates	4115645.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Formula	C2 H4 F2 Mo0.5 N O2 Zn0.5
Calculated formula	C2 H4 F2 Mo0.5 N O2 Zn0.5
Title of publication	Understanding the Role of Helical Chains in the Formation of Noncentrosymmetric Solids
Authors of publication	Paul A. Maggard; Charlotte L. Stern; Kenneth R. Poeppelmeier
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	7742 - 7743
a	7.225 ± 0.0006 Å
b	7.225 ± 0.0006 Å
c	16.438 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	743.11 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	0.553
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115645.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.	4115645.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115645.cif
69247	2012-12-04	cif/ Adding structures of 4115645 via cif-deposit CGI script.	4115645.cif