Crystallography Open Database

Information card for entry 7236636

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Coordinates	7236636.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CO loaded Nickel 5-sulphoisophthalate
Formula	C16.3 H11 Na Ni3 O17.3 S2
Calculated formula	C16.31 H11 Na Ni3 O17 S2
Title of publication	Physisorption-induced structural change directing carbon monoxide chemisorption and nitric oxide coordination on hemilabile porous metal organic framework NaNi3(OH)(SIP)2(H2O)5·H2O (SIP = 5-sulfoisophthalate)
Authors of publication	Bell, Jon G.; Morris, Samuel A.; Aidoudi, Farida; McCormick, Laura J.; Morris, Russell E.; Thomas, K. Mark
Journal of publication	Journal of Materials Chemistry A
Year of publication	2017
Journal volume	5
Journal issue	45
Pages of publication	23577
a	9.8418 ± 0.0016 Å
b	10.9891 ± 0.0018 Å
c	12.587 ± 0.002 Å
α	104.34 ± 0.003°
β	91.715 ± 0.003°
γ	110.678 ± 0.003°
Cell volume	1223.5 ± 0.3 Å³
Cell temperature	400 ± 2 K
Ambient diffraction temperature	400 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1018
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236373 (current)	2019-11-24	cif/ Adding structures of 7236635, 7236636, 7236637, 7236638, 7236639 via cif-deposit CGI script.	7236636.cif