Crystallography Open Database

Information card for entry 1571978

1571977 << 1571978 >> 1571979

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Coordinates	1571978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H118 I2 Mo8 N2 O27
Calculated formula	C68 H118 I2 Mo8 N2 O27
Title of publication	Key-to-lock halogen bond-based tetragonal pyramidal association of iodonium cations with the lacune rims of beta-octamolybdate.
Authors of publication	Soldatova, Natalia S.; Radzhabov, Amirbek D.; Ivanov, Daniil M.; Burguera, Sergi; Frontera, Antonio; Abramov, Pavel A.; Postnikov, Pavel S.; Kukushkin, Vadim Yu
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	31
Pages of publication	12459 - 12472
a	15.9198 ± 0.0003 Å
b	19.5787 ± 0.0004 Å
c	14.946 ± 0.0003 Å
α	90°
β	98.52 ± 0.002°
γ	90°
Cell volume	4607.09 ± 0.16 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	0.0343
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
294481 (current)	2024-09-06	cif/ Updating files of 1571977, 1571978, 1571979, 1571980, 1571981 Original log message: Adding full bibliography for 1571977--1571981.cif.	1571978.cif
292548	2024-06-25	cif/ Adding structures of 1571977, 1571978, 1571979, 1571980, 1571981 via cif-deposit CGI script.	1571978.cif