Crystallography Open Database

Information card for entry 7227784

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Coordinates	7227784.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	γ-cyclodextrin-metal-organic framework
Chemical name	catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)
Formula	C48 H82 K2 O42
Calculated formula	C48 H80 K2 O42
SMILES	[C@@H]12[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O2)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O.[K+].O.[K+].O
Title of publication	Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.
Authors of publication	Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	9086 - 9091
a	30.898 ± 0.003 Å
b	30.898 ± 0.003 Å
c	30.898 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	29498 ± 5 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Ambient diffracton pressure	1360000 kPa
Number of distinct elements	4
Space group number	211
Hermann-Mauguin space group symbol	I 4 3 2
Hall space group symbol	I 4 2 3
Residual factor for all reflections	0.0924
Residual factor for significantly intense reflections	0.0907
Weighted residual factors for significantly intense reflections	0.2341
Weighted residual factors for all reflections included in the refinement	0.235
Goodness-of-fit parameter for all reflections included in the refinement	1.283
Diffraction radiation probe	x-ray
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
204138 (current)	2017-12-10	cif/7/22/77/ Updating space group information in entries 7227776, 7227777, 7227778, 7227779, 7227780, 7227781, 7227782, 7227783, 7227784, 7227786, 7227787, 7227788, 7227789, 7227790.	7227784.cif
195186	2017-04-05	cif/ Updating files of 7227776, 7227777, 7227778, 7227779, 7227780, 7227781, 7227782, 7227783, 7227784, 7227785, 7227786, 7227787, 7227788, 7227789, 7227790 Original log message: Adding full bibliography for 7227776--7227790.cif.	7227784.cif
193200	2017-03-04	cif/ Adding structures of 7227776, 7227777, 7227778, 7227779, 7227780, 7227781, 7227782, 7227783, 7227784 via cif-deposit CGI script.	7227784.cif