Crystallography Open Database

Information card for entry 7060599

Preview

Coordinates	7060599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H100 N8 O25 S8 Zn2
Calculated formula	C106 H100 N8 O25 S8 Zn2
Title of publication	Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal‒organic frameworks
Authors of publication	Gee, William J.; Wells, Stephen A.; Teat, Simon J.; Raithby, Paul R.; Burrows, Andrew D.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	19
Pages of publication	8728 - 8737
a	15.823 ± 0.004 Å
b	16.228 ± 0.005 Å
c	22.53 ± 0.006 Å
α	90°
β	108.133 ± 0.004°
γ	90°
Cell volume	5498 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1583
Residual factor for significantly intense reflections	0.1087
Weighted residual factors for significantly intense reflections	0.2802
Weighted residual factors for all reflections included in the refinement	0.3224
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
266129 (current)	2021-06-05	cif/ Updating files of 7060598, 7060599, 7060600 Original log message: Adding full bibliography for 7060598--7060600.cif.	7060599.cif
264332	2021-04-20	cif/ Adding structures of 7060598, 7060599, 7060600 via cif-deposit CGI script.	7060599.cif