Crystallography Open Database

Information card for entry 7128186

Preview

Coordinates	7128186.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Na6Fe2(N,N'-bis(3-carboxylate-2-hydroxyphenyl)terephthalamide )3.5DMF.3Acetone.4H2O
Formula	C90 H97 Fe2 N11 Na6 O36
Calculated formula	C90 H97 Fe2 N11 Na6 O36
Title of publication	A new class of anionic metallohelicates based on salicylic and terephthalic acid units, accessible in solution and by mechanochemistry.
Authors of publication	Do, Jean-Louis; Titi, Hatem M.; Cuccia, Louis A.; Friščić, Tomislav
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	42
Pages of publication	5143 - 5146
a	19.9223 ± 0.0009 Å
b	28.8141 ± 0.0014 Å
c	17.4931 ± 0.0007 Å
α	90°
β	97.02 ± 0.003°
γ	90°
Cell volume	9966.5 ± 0.8 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	0.1577
Residual factor for significantly intense reflections	0.1296
Weighted residual factors for significantly intense reflections	0.3298
Weighted residual factors for all reflections included in the refinement	0.3502
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265864 (current)	2021-06-05	cif/ Updating files of 7128186, 7128187, 7128188, 7128189, 7128190, 7128191, 7128192 Original log message: Adding full bibliography for 7128186--7128192.cif.	7128186.cif
264284	2021-04-18	cif/ Adding structures of 7128186, 7128187, 7128188, 7128189, 7128190, 7128191, 7128192 via cif-deposit CGI script.	7128186.cif