Crystallography Open Database

Information card for entry 4500607

Preview

Coordinates	4500607.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H52 I4 Mn4 N8 O21
Calculated formula	C80 H52 I4 Mn4 N8 O21
Title of publication	Halogen Bonding in the Assembly of Coordination Polymers Based on 5-Iodo-Isophthalic Acid
Authors of publication	Zang, Shuang-Quan; Fan, Ya-Juan; Li, Jia-Bin; Hou, Hong-Wei; Mak, Thomas C. W.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3395
a	10.2135 ± 0.0005 Å
b	13.8853 ± 0.0006 Å
c	18.1964 ± 0.0008 Å
α	90°
β	103.173 ± 0.001°
γ	90°
Cell volume	2512.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1982
Weighted residual factors for all reflections included in the refinement	0.2077
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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