Crystallography Open Database

Information card for entry 7213646

Preview

Coordinates	7213646.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C56 H85 Mn3 N6 Na O23 Tb
Calculated formula	C56 H85 Mn3 N6 Na O23 Tb
SMILES	C[O]1c2cccc3c2[O]2[Na]45671[O](C)c1cccc8c1[O]4[Mn]149%10[N](=C8)[C@@](C)(C[O]4[Tb]48%11%12([O]%13C[C@](C)(CO)[N](=C3)[Mn]32%13([N]1=N#N)[O]=C(C(C)(C)C)[O]%12[Mn]12([N](=Cc%12cccc(c%12[O]61)[O]5C)[C@](C)(CO)C[O]42)([O]=C(C(C)(C)C)O%10)[O]7893)([O]=C(C(C)(C)C)O%11)(OC(=O)C(C)(C)C)[OH2])CO.O.C[O]1c2cccc3c2[O]2[Na]45671[O](C)c1cccc8c1[O]4[Mn]149%10[N](=C8)[C@](C)(C[O]4[Tb]48%11%12([O]%13C[C@@](C)(CO)[N](=C3)[Mn]32%13([N]1=N#N)[O]=C(C(C)(C)C)[O]%12[Mn]12([N](=Cc%12cccc(c%12[O]61)[O]5C)[C@@](C)(CO)C[O]42)([O]=C(C(C)(C)C)O%10)[O]7893)([O]=C(C(C)(C)C)O%11)(OC(=O)C(C)(C)C)[OH2])CO.O
Title of publication	Syntheses and structures of a family of heterometallic pentanuclear [MnIII3LnNa] (Ln = Dy, Tb, Gd and Nd) complexes: H-bonding reduces the nuclearity from nine to five
Authors of publication	Chandrasekhar, Vadapalli; Dey, Atanu; Das, Sourav; Kundu, Subrata
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	7
Pages of publication	1304
a	11.455 ± 0.005 Å
b	14.841 ± 0.005 Å
c	19.776 ± 0.005 Å
α	82.715 ± 0.005°
β	87.032 ± 0.005°
γ	76.958 ± 0.005°
Cell volume	3248 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213646.cif
180467	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/36.	7213646.cif
105145	2014-03-11	cif/ Adding structures of 7213645, 7213646, 7213647, 7213648 via cif-deposit CGI script.	7213646.cif