Crystallography Open Database

Information card for entry 7226346

Preview

Coordinates	7226346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.25 H35.15 Br0.1 Cu2.1 N6.65 O14.45
Calculated formula	C38 H29.9 Br0.1 Cu2.1 N5.9 O13.7
Title of publication	Hydrogen adsorption in azolium and metalated N-heterocyclic carbene containing MOFs
Authors of publication	Capon, Patrick K.; Burgun, Alexandre; Coghlan, Campbell J.; Crees, Rachel S.; Doonan, Christian J.; Sumby, Christopher J.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	37
Pages of publication	7003
a	20.7373 ± 0.0016 Å
b	17.9433 ± 0.0014 Å
c	10.9131 ± 0.0008 Å
α	90°
β	91.475 ± 0.007°
γ	90°
Cell volume	4059.4 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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