Crystallography Open Database

Information card for entry 8107602

Preview

Coordinates	8107602.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H31 Mn N5 O11
Calculated formula	C42 H31 Mn N5 O11
SMILES	c1cccc2c3cc(cc4c5cccc[n]5[Mn]([n]12)([n]34)([OH2])(OC(=O)c1ccc2c3c1c(ccc3C(=O)OC2=O)C(=O)[O-])[OH2])c1ccc(cc1)n1c2ccccc2nc1.O.O
Title of publication	The crystal structure of diaqua-(naphthalene-4,5-dicarboxylate-1,8-dicarboxylic anhydride-κ1O)-(4′-(4-(1H-benzimidazolyl-1-yl)phenyl)-2,2′:6′,2″-terpyridine-κ 3 N,N′,N″)–manganese(II) dihydrate, C42H27MnN5O9·2H2O
Authors of publication	Liu, Xinyao; Liu, Qianyu; Xiao, Leijie; Fu, Weiwei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	5
Pages of publication	927 - 929
a	12.425 ± 0.0008 Å
b	12.7259 ± 0.0008 Å
c	14.2946 ± 0.0009 Å
α	64.102 ± 0.002°
β	79.774 ± 0.002°
γ	62.453 ± 0.002°
Cell volume	1801.9 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286904 (current)	2023-10-11	cif/ Adding structures of 8107602 via cif-deposit CGI script.	8107602.cif