Crystallography Open Database

Information card for entry 4109061

Preview

Coordinates	4109061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H73 N6 O12 Tb
Calculated formula	C38 H73 N6 O12 Tb
Title of publication	Bacterial Spore Detection by [Tb3+(macrocycle)(dipicolinate)] Luminescence
Authors of publication	Morgan L. Cable; James P. Kirby; Karn Sorasaenee; Harry B. Gray; Adrian Ponce
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1474 - 1475
a	13.1047 ± 0.0005 Å
b	13.3397 ± 0.0005 Å
c	26.0901 ± 0.0009 Å
α	90°
β	90.013 ± 0.001°
γ	90°
Cell volume	4560.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.09
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4109061.cif
178836	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109061.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109061.cif
57813	2012-05-22	cif/ Adding structures of 4109061 via cif-deposit CGI script.	4109061.cif