Crystallography Open Database

Information card for entry 4506220

Preview

Coordinates	4506220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Br2 Cu N8 O9
Calculated formula	C36 H28 Br2 Cu N8 O8
Title of publication	Sequestering Hydrated Fluoride in a Three-Dimensional Non-Interpenetrated Octahedral Coordination Polymer via a Single-Crystal-to-Single-Crystal Fashion
Authors of publication	Adarsh, N. N.; Grélard, Axelle; Dufourc, Erick J.; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	7
Pages of publication	3369
a	20.658 ± 0.003 Å
b	20.658 ± 0.003 Å
c	5.6117 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2394.8 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.1369
Residual factor for significantly intense reflections	0.1254
Weighted residual factors for significantly intense reflections	0.3298
Weighted residual factors for all reflections included in the refinement	0.3404
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179598 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/62.	4506220.cif
113362	2014-05-11	cif/ Updating files of 4506218, 4506219, 4506220, 4506221 Original log message: Adding full bibliography for 4506218--4506221.cif.	4506220.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506220.cif
62185	2012-07-07	cif/ Adding structures of 4506218, 4506219, 4506220, 4506221 via cif-deposit CGI script.	4506220.cif