Crystallography Open Database

Information card for entry 7057656

Preview

Coordinates	7057656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 Cl2 Cu2 Hg N6 Na2 O8 S2
Calculated formula	C40 H40 Cl2 Cu2 Hg N6 Na2 O8 S2
SMILES	C(#N)S[Hg](Cl)(Cl)SC#N.c12c3cccc1C=[N]1CCC[N]4[Cu]51[O]2[Na]1([O]5c2c(cccc2C=4)[O]1C)[O]3C.c12c3cccc1C=[N]1[Cu]45[N](=Cc6cccc7c6[O]5[Na]([O]24)([O]7C)[O]3C)CCC1
Title of publication	Unprecedented photosensitivity of heterotrimetallic copper(ii)/sodium/mercury(ii) coordination polymer based thin film semiconductor device
Authors of publication	Roy, Sourav; Halder, Soumi; Drew, Michael G. B.; Ray, Partha Pratim; Chattopadhyay, Shouvik
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	18
Pages of publication	15295
a	12.6601 ± 0.0015 Å
b	16.2779 ± 0.0014 Å
c	22.668 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4671.4 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	9
Space group number	29
Hermann-Mauguin space group symbol	P c 21 b
Hall space group symbol	P -2bc -2c
Residual factor for all reflections	0.1794
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.194
Weighted residual factors for all reflections included in the refinement	0.2351
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230472 (current)	2019-11-17	cif/ Updating files of 7057656 Original log message: Adding full bibliography for 7057656.cif.	7057656.cif
209896	2018-08-18	cif/ Adding structures of 7057656 via cif-deposit CGI script.	7057656.cif