Crystallography Open Database

Information card for entry 3000040

Preview

Coordinates	3000040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 K N8 O6
Calculated formula	C10 H7 K N8 O6
Title of publication	Ab <i>initio</i> structure determination of kidney stone potassium quadriurate from synchrotron powder diffraction data, a 150 years problem solved
Authors of publication	Dominique Bazin; Michel Daudon; Erik Elkaim; Armel Le Bail; Lubomir Smrcok
Journal of publication	Comptes Rendus Chimie
Year of publication	2016
Journal volume	19
Pages of publication	1535 - 1541
a	3.60504 ± 0.00009 Å
b	19.9293 ± 0.0007 Å
c	18.4841 ± 0.0006 Å
α	90°
β	100.503 ± 0.002°
γ	90°
Cell volume	1305.76 ± 0.07 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 R(I) for significantly intense reflections	3.2768
Goodness-of-fit parameter for all reflections	3.044
Method of determination	powder diffraction
Diffraction radiation wavelength	0.72442 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250906 (current)	2020-04-18	cif/3/00/00/ Changed the '_cod_cif_authors_sg_H-M' data name to '_cod_original_sg_symbol_H-M' in entry 3000040.	3000040.cif
250895	2020-04-17	cif/3/00/00/ Changed the '_[local]_cod_cif_authors_sg_H-M', '_[local]_cod_data_source_file' and '_[local]_cod_data_source_block' data names to '_cod_original_sg_symbol_H-M', '_cod_data_source_file' and '_cod_data_source_block' in entry 3000040.	3000040.cif
211137	2018-09-24	cif/ Removing DOI prefixes from 127 CIF files using cif_fix_values r6433.	3000040.cif
188646	2016-11-23	cif/ Updating files of 3000040 Original log message: Releasing structure 3000040 into public domain as published material.	3000040.cif
129534	2015-01-12	cif/ Adding structures of 3000040 via cif-deposit CGI script.	3000040.cif