Crystallography Open Database

Information card for entry 7035540

Preview

Coordinates	7035540.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	zinccarboxylate
Formula	C18.5 H15 N1.5 O7.5 S Zn
Calculated formula	C18.5 H15 N1.5 O7.5 S Zn
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	22.2749 ± 0.0007 Å
b	12.7253 ± 0.0004 Å
c	17.7334 ± 0.0009 Å
α	90°
β	126.335 ± 0.001°
γ	90°
Cell volume	4049.3 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7035540.cif
153156	2015-08-08	cif/ Updating files of 7035540, 7035541, 7035542 Original log message: Adding full bibliography for 7035540--7035542.cif.	7035540.cif
139623	2015-06-25	cif/ Adding structures of 7035540, 7035541, 7035542 via cif-deposit CGI script.	7035540.cif