Crystallography Open Database

Information card for entry 4345558

Preview

Coordinates	4345558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H117 Co4 Gd3 N2 O32 P2
Calculated formula	C61 H117 Co4 Gd3 N2 O32 P2
SMILES	[Gd]1234567[O]8[Gd]9%10%11%12([O]%13[Co]8%14([O]=C(O2)C(C)(C)C)(N(CC=%13)CC=[O]5%14)OC(=[O]%12)C(C)(C)C)OC(=[O][Co]258[O]([Gd]%12%13%14([O]([Co]%15([O]%12C(=[O]%15)C(C)(C)C)([OH2])([OH2])[O]=C(O%13)C(C)(C)C)P(=[O]9%14)([OH]3)C(C)(C)C)([O]2%10)([OH]P(=[O]1[Co]([O]=C(O7)C(C)(C)C)(OC(=O)C(C)(C)C)[O]=C(O6)C(C)(C)C)([O]49)C(C)(C)C)[O]=C(O8)C(C)(C)C)C=C[NH]5CC=[O]%119)C(C)(C)C
Title of publication	Modulating Magnetic Refrigeration through Structural Variation in Co(II/III)-Gd(III) Clusters.
Authors of publication	Sheikh, Javeed Ahmad; Clearfield, Abraham
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	5
Pages of publication	2843 - 2848
a	12.59 ± 0.03 Å
b	14.48 ± 0.04 Å
c	25.48 ± 0.06 Å
α	99.76 ± 0.04°
β	97.78 ± 0.04°
γ	105.15 ± 0.05°
Cell volume	4339 ± 19 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	0.1718
Residual factor for significantly intense reflections	0.0818
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
194688 (current)	2017-04-04	cif/ Adding structures of 4345558 via cif-deposit CGI script.	4345558.cif