Crystallography Open Database

Information card for entry 7213648

Preview

Coordinates	7213648.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C56 H85 Mn3 N6 Na Nd O23
Calculated formula	C56 H85 Mn3 N6 Na Nd O23
SMILES	C[O]1c2cccc3c2[O]2[Na]45671[O](C)c1cccc8c1[O]4[Mn]149%10[N](=C8)[C@@](C)(C[O]4[Nd]48%11%12(OC(C(C)(C)C)=[O]%11)([O]%11C[C@](C)(CO)[N](=C3)[Mn]32%11([N]1=N#N)[O]=C(C(C)(C)C)[O]8[Mn]12([N](=Cc8cccc(c8[O]61)[O]5C)[C@](C)(CO)C[O]42)([O]=C(C(C)(C)C)O9)[O]7%10%123)(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[Nd]48%11%12(OC(C(C)(C)C)=[O]%11)([O]%11C[C@@](C)(CO)[N](=C3)[Mn]32%11([N]1=N#N)[O]=C(C(C)(C)C)[O]8[Mn]12([N](=Cc8cccc(c8[O]61)[O]5C)[C@@](C)(CO)C[O]42)([O]=C(C(C)(C)C)O9)[O]7%10%123)(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	11.45 ± 0.005 Å
b	14.85 ± 0.005 Å
c	19.884 ± 0.005 Å
α	82.488 ± 0.005°
β	86.821 ± 0.005°
γ	76.78 ± 0.005°
Cell volume	3262 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1275
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.2346
Weighted residual factors for all reflections included in the refinement	0.2757
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	7213648.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.	7213648.cif
105145	2014-03-11	cif/ Adding structures of 7213645, 7213646, 7213647, 7213648 via cif-deposit CGI script.	7213648.cif