Crystallography Open Database

Information card for entry 4511963

4511962 << 4511963 >> 4511964

Preview

Coordinates	4511963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H36 In2 O16
Calculated formula	C72 H36 In2 O16
Title of publication	Encapsulation of Various Guests by an Anionic In-Metal‒Organic Framework Containing Tritopic BTB Ligand: Crystal Structure of Reichardt’s Dye Captured in an In-Metal‒Organic Framework
Authors of publication	Cho, Eun-Young; Gu, Ja-Min; Choi, In-Hwan; Kim, Wan-Seok; Hwang, Yong-Kyung; Huh, Seong; Kim, Sung-Jin; Kim, Youngmee
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	10
Pages of publication	5026
a	44.2269 ± 0.0019 Å
b	44.2269 ± 0.0019 Å
c	42.519 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	72026 ± 6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.2312
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.2055
Goodness-of-fit parameter for all reflections included in the refinement	0.869
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
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511963.cif
124627	2014-10-06	cif/ Updating files of 4511961, 4511962, 4511963 Original log message: Adding full bibliography for 4511961--4511963.cif.	4511963.cif
123798	2014-09-12	cif/ Adding structures of 4511963 via cif-deposit CGI script.	4511963.cif