Crystallography Open Database

Information card for entry 2019516

2019515 << 2019516 >> 2019517

Preview

Coordinates	2019516.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[(μ~4~-benzene-1,3,5-tricarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(μ-hydroxido-κ^2^<i>O</i>:<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')dizinc(II)] monohydrate]
Formula	C33 H20.64 N4 O7.32 Zn2
Calculated formula	C33 H20 N4 O7.316 Zn2
Title of publication	Zn/Mn‒MOFs with `S-shaped' packing modes
Authors of publication	Fan, Hong-Jie; Xu, Qian-Qian; Ren, Tie-Zhen; Xing, Xiang-Ying; Christensen, Kirsten E.
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	5
Pages of publication	502 - 507
a	11.9003 ± 0.0001 Å
b	17.6185 ± 0.0003 Å
c	13.7173 ± 0.0002 Å
α	90°
β	91.157 ± 0.001°
γ	90°
Cell volume	2875.46 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0445
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.214
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019516.cif
115943	2014-06-06	cif/ Updating files of 2019516, 2019517 Original log message: Adding full bibliography for 2019516--2019517.cif.	2019516.cif
111643	2014-04-25	cif/ hkl/ Adding structures of 2019516, 2019517 via cif-deposit CGI script.	2019516.cif