Crystallography Open Database

Information card for entry 1575015

Preview

Coordinates	1575015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H72 Cl4 Mn2 N2 O6 P6
Calculated formula	C79 H72 Cl4 Mn2 N2 O6 P6
Title of publication	Photoluminescent, dielectric, and magnetic responsivity to the humidity variation in SHG-active pyroelectric manganese(ii)-based molecular material
Authors of publication	Hoffman, Aleksander; Zychowicz, Mikolaj; Wang, Junhao; Matsuura, Keisuke; Kagawa, Fumitaka; Rzepiela, Jan; Heczko, Michal; Baś, Sebastian; Tokoro, Hiroko; Ohkoshi, Shin-ichi; Chorazy, Szymon
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	20
Pages of publication	8979 - 8997
a	13.0568 ± 0.0005 Å
b	19.8458 ± 0.0008 Å
c	29.0464 ± 0.0012 Å
α	90°
β	91.42 ± 0.002°
γ	90°
Cell volume	7524.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0857
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
300329 (current)	2025-07-04	cif/ Adding structures of 1575012, 1575013, 1575014, 1575015, 1575016, 1575017, 1575018, 1575019, 1575020 via cif-deposit CGI script.	1575015.cif