Crystallography Open Database

Information card for entry 4331633

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Coordinates	4331633.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	μ7-Hydroxo-tris(μ4-3,5-Di-tert-butyl-1H-pyrazolato)- tris(μ3-3,5-Di-tert-butyl-1H-pyrazolato)-hepta-sodium, bencene solvate
Formula	C102 H151 N12 Na7 O
Calculated formula	C102 H151 N12 Na7 O
Title of publication	3,5-Dimethyl and 3,5-Di-tert-butylpyrazolato Complexes with Alkali Metals: Monomeric, Dimeric, Cluster, and 1D Chain Structures
Authors of publication	Cortés-Llamas, Sara-Ángelica; Hernández-Lamoneda, Ramón; Velázquez-Carmona, Miguel-Ángel; Muñoz-Hernández, Miguel-Angel; Toscano, Rubén A.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	286 - 294
a	28.396 ± 0.006 Å
b	20.922 ± 0.004 Å
c	34.878 ± 0.007 Å
α	90°
β	103.42 ± 0.03°
γ	90°
Cell volume	20155 ± 7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1343
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331633.cif
97761	2014-01-29	cif/ Adding structures of 4331633 via cif-deposit CGI script.	4331633.cif