Crystallography Open Database

Information card for entry 4512509

Preview

Coordinates	4512509.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	S69
Formula	C36 H39.75 Br2 Cu2 N4 O5.87
Calculated formula	C36 H39.746 Br2 Cu2 N4 O5.873
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	10.0229 ± 0.0006 Å
b	24.6728 ± 0.0014 Å
c	15.0813 ± 0.0008 Å
α	90°
β	98.3976 ± 0.0019°
γ	90°
Cell volume	3689.5 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4512509.cif
130431	2015-02-04	cif/ Updating files of 4512508, 4512509 Original log message: Adding full bibliography for 4512508--4512509.cif.	4512509.cif
128898	2014-12-21	cif/ Adding structures of 4512509 via cif-deposit CGI script.	4512509.cif