Crystallography Open Database

Information card for entry 4327817

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Structure parameters

Formula	C66 H58 Gd2 O14
Calculated formula	C66 H58 Gd2 O14
SMILES	C1(=CC(=[O][Gd]234([O]5C(=[O][Gd]675([O]3C(=[O]4)C)([O]=C(C=C(O6)c3ccccc3)c3ccccc3)([O]=C(C=C(O7)c3ccccc3)c3ccccc3)[OH]C)C)(O1)([O]=C(C=C(O2)c1ccccc1)c1ccccc1)[OH]C)c1ccccc1)c1ccccc1
Title of publication	Polynuclear and Polymeric Gadolinium Acetate Derivatives with Large Magnetocaloric Effect
Authors of publication	Fu-Sheng Guo; Ji-Dong Leng; Jun-Liang Liu; Zhao-Sha Meng; Ming-Liang Tong
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	405 - 413
a	10.2572 ± 0.0007 Å
b	11.9092 ± 0.0009 Å
c	13.7512 ± 0.0008 Å
α	97.53 ± 0.002°
β	99.024 ± 0.002°
γ	112.257 ± 0.002°
Cell volume	1501.68 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4327817.cif
179381	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/78.	4327817.cif
76739	2013-03-21	cif/ Adding structures of 4327817 via cif-deposit CGI script.	4327817.cif