Crystallography Open Database

Information card for entry 7021980

7021979 << 7021980 >> 7021981

Preview

Coordinates	7021980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H84 Br3 Cu11 O12 P6 S13
Calculated formula	C36 H84 Br3 Cu11 O12 P6 S13
Title of publication	Substitution reactions on a hypercoordinated main-group element encapsulated in a pentacapped trigonal prismatic copper cage.
Authors of publication	Li, Bing; Liao, Jian-Hong; Tang, Hao-Tsan; Li, Yi-Juan; Liu, C. W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	40
Pages of publication	14384 - 14387
a	17.6202 ± 0.0004 Å
b	21.3395 ± 0.0005 Å
c	21.0229 ± 0.0004 Å
α	90°
β	95.715 ± 0.001°
γ	90°
Cell volume	7865.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179924 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/19.	7021980.cif
88908	2013-10-09	cif/ Adding structures of 7021979, 7021980, 7021981 via cif-deposit CGI script.	7021980.cif