Crystallography Open Database

Information card for entry 4512508

Preview

Coordinates	4512508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 Br5.42 Cu5.42 N6 O
Calculated formula	C52 H52 Br5.418 Cu5.418 N6 O
Title of publication	Synthesis, Structures, and DFT Study of CuBr Based Coordination Polymers via in Situ Reduction of Copper(II)
Authors of publication	Jana, Subrata; Harms, Klaus; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	257
a	12.975 ± 0.0004 Å
b	16.1618 ± 0.0007 Å
c	13.107 ± 0.0005 Å
α	90°
β	94.886 ± 0.003°
γ	90°
Cell volume	2738.54 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
179672 (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 4/51/25.	4512508.cif
130431	2015-02-04	cif/ Updating files of 4512508, 4512509 Original log message: Adding full bibliography for 4512508--4512509.cif.	4512508.cif
128897	2014-12-21	cif/ Adding structures of 4512508 via cif-deposit CGI script.	4512508.cif