Crystallography Open Database

Information card for entry 1571977

1571976 << 1571977 >> 1571978

Preview

Coordinates	1571977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H54 I4 Mo8 N2 O28
Calculated formula	C54 H54 I4 Mo8 N2 O28
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	12.7533 ± 0.0003 Å
b	12.7583 ± 0.0003 Å
c	13.1803 ± 0.0003 Å
α	69.875 ± 0.002°
β	64.408 ± 0.002°
γ	68.367 ± 0.002°
Cell volume	1753.7 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0417
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1571977.cif
292548	2024-06-25	cif/ Adding structures of 1571977, 1571978, 1571979, 1571980, 1571981 via cif-deposit CGI script.	1571977.cif