Crystallography Open Database

Information card for entry 4511962

4511961 << 4511962 >> 4511963

Preview

Coordinates	4511962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72.67 H40 In2 O21.83
Calculated formula	C72.66 H40 In2 O21.8333
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	44.1252 ± 0.0008 Å
b	44.1252 ± 0.0008 Å
c	42.2961 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	71319 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.2075
Residual factor for significantly intense reflections	0.1153
Weighted residual factors for significantly intense reflections	0.3365
Weighted residual factors for all reflections included in the refinement	0.3758
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
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.	4511962.cif
124627	2014-10-06	cif/ Updating files of 4511961, 4511962, 4511963 Original log message: Adding full bibliography for 4511961--4511963.cif.	4511962.cif
123797	2014-09-12	cif/ Adding structures of 4511962 via cif-deposit CGI script.	4511962.cif