Crystallography Open Database

Information card for entry 7035542

Preview

Coordinates	7035542.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	zinccarboxylate
Formula	C15.5 H9 N0.5 O7.5 S Zn1.5
Calculated formula	C15.5 H9 N0.5 O7.5 S Zn1.5
Title of publication	The effect of cluster size on the optical band gap energy of Zn-based metal-organic frameworks.
Authors of publication	Ghosh, Raja; Pedicini, Anthony F.; Rao, Purna Chandra; Asha, K. S.; Reber, Arthur C.; Mandal, Sukhendu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	30
Pages of publication	13464 - 13468
a	13.9367 ± 0.0007 Å
b	6.104 ± 0.0003 Å
c	19.7129 ± 0.0011 Å
α	90°
β	93.616 ± 0.002°
γ	90°
Cell volume	1673.63 ± 0.15 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7035542.cif
153156	2015-08-08	cif/ Updating files of 7035540, 7035541, 7035542 Original log message: Adding full bibliography for 7035540--7035542.cif.	7035542.cif
139623	2015-06-25	cif/ Adding structures of 7035540, 7035541, 7035542 via cif-deposit CGI script.	7035542.cif