Crystallography Open Database

Information card for entry 2232460

Preview

Coordinates	2232460.cif
Structure factors	2232460.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	[Pr(thd)2((CH3)3CCOO)(CH3OH)]2
Chemical name	Di-μ-pivalato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>, <i>O</i>'-bis[(methanol-κ<i>O</i>)bis(2,2,6,6-tetramethylheptane-3,5- dionato)praseodymium(III)]
Formula	C56 H102 O14 Pr2
Calculated formula	C56 H102 O14 Pr2
SMILES	[O]1=C(C=C(O[Pr]2341([O]=C([O]4[Pr]145([O]=C(C=C(C(C)(C)C)O1)C(C)(C)C)(OC(=CC(=[O]4)C(C)(C)C)C(C)(C)C)([O]=C([O]35)C(C)(C)C)[OH]C)C(C)(C)C)([OH]C)[O]=C(C=C(C(C)(C)C)O2)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Di-μ-pivalato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(methanol-κ<i>O</i>)bis(2,2,6,6-tetramethylheptane-3,5-dionato)praseodymium(III)]
Authors of publication	Meng, Qingguo; Cross, Ann M.; May, P. Stanley; Sykes, Andrew G.; Berry, Mary T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	m1514 - m1515
a	12.6248 ± 0.0014 Å
b	16.5113 ± 0.0018 Å
c	15.5218 ± 0.0017 Å
α	90°
β	94.372 ± 0.001°
γ	90°
Cell volume	3226.1 ± 0.6 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.245
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2232460.cif 2232460.hkl
181246	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24.	2232460.cif 2232460.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2232460.cif 2232460.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232460.cif 2232460.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2232460.cif 2232460.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232460.cif 2232460.hkl
31122	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2232460 via cif-deposit CGI script.	2232460.cif