Crystallography Open Database

Information card for entry 4511624

Preview

Coordinates	4511624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C298 H121 Cu17 N25 O137 S12
Calculated formula	C596 H242 Cu34 N50 O274 S24
Title of publication	Suprasupermolecular Chemistry: Infinite Networks from Nanoscale Metal−Organic Building Blocks†
Authors of publication	McManus, Gregory J.; Wang, Zhenqiang; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	1
Pages of publication	11
a	30.4712 ± 0.0011 Å
b	46.5263 ± 0.0017 Å
c	30.4916 ± 0.0011 Å
α	90°
β	98.478 ± 0.001°
γ	90°
Cell volume	42756 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.2117
Residual factor for significantly intense reflections	0.1829
Weighted residual factors for significantly intense reflections	0.4509
Weighted residual factors for all reflections included in the refinement	0.4675
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
179663 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16.	4511624.cif
120177	2014-07-12	cif/ Adding structures of 4511624 via cif-deposit CGI script.	4511624.cif