Crystallography Open Database

Information card for entry 7113819

Preview

Coordinates	7113819.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H71 N9 Ni2 O4 S8
Calculated formula	C50 H71 N9 Ni2 O4 S8
Title of publication	Metal-directed self-assembly of bimetallic dithiocarbamate transition metal cryptands and their binding capabilities
Authors of publication	Beer, Paul D.; Berry, Neil G.; Cowley, Andrew R.; Hayes, Elizabeth J.; Oates, Edward C.; Wong, Wallace W. H.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	19
Pages of publication	2408 - 2409
a	34.0525 ± 0.0006 Å
b	19.3859 ± 0.0004 Å
c	9.4251 ± 0.0002 Å
α	90°
β	102.058 ± 0.003°
γ	90°
Cell volume	6084.6 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104827
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210592 (current)	2018-09-09	cif/7/ Updating bibliographies in entries 7104827, 7113819. Marking entry 7113819 as a duplicate of entry 7104827.	7113819.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113819.cif
115291	2014-06-02	cif/ Adding structures of 7113819 via cif-deposit CGI script.	7113819.cif