Crystallography Open Database

Information card for entry 2238058

Preview

Coordinates	2238058.cif
Structure factors	2238058.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	μ~3~-Methoxido-κ^3^<i>O</i>:<i>O</i>:<i>O</i>-tris(μ-<i>L</i>-<i>p</i>-tyrosinato-κ^3^<i>N</i>,<i>O</i>:<i>O</i>)tris(<i>L</i>-<i>p</i>-tyrosinato-κ^2^<i>N</i>,<i>O</i>)trinickel(II,III) methanol tetrasolvate
Formula	C59 H63 N6 Ni3 O23
Calculated formula	C59 H63 N6 Ni3 O23
SMILES	[Ni]1234([O]5([Ni]67([NH2][C@H](C(=O)O6)Cc6ccc(cc6)O)([NH2][C@H](C(=O)[O]47)Cc4ccc(cc4)O)[O]4[Ni]65([O]3C(=O)[C@@H]([NH2]2)Cc2ccc(cc2)O)([NH2][C@H](C(=O)O6)Cc2ccc(cc2)O)[NH2][C@H](C4=O)Cc2ccc(cc2)O)C)[NH2][C@H](C(=O)O1)Cc1ccc(cc1)O.OC.OC.OC.OC
Title of publication	μ~3~-Methoxido-κ^3^<i>O</i>:<i>O</i>:<i>O</i>-tris(μ-<small>L</small>-<i>p</i>-tyrosinato-κ^3^<i>N</i>,<i>O</i>:<i>O</i>)tris(<small>L</small>-<i>p</i>-tyrosinato-κ^2^<i>N</i>,<i>O</i>)trinickel(II,III) methanol tetrasolvate
Authors of publication	Tapala, Weerinradah; Prior, Timothy J.; Rujiwatra, Apinpus
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	5
Pages of publication	m286 - m287
a	12.5688 ± 0.0006 Å
b	25.3381 ± 0.0009 Å
c	13.1058 ± 0.0007 Å
α	90°
β	96.74 ± 0.004°
γ	90°
Cell volume	4145 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	0.878
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
181302 (current)	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 2/23/80.	2238058.cif 2238058.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.	2238058.cif 2238058.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2238058.cif 2238058.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2238058.cif 2238058.hkl
86768	2013-07-11	cif/ Adding structures of 2238058 via cif-deposit CGI script.	2238058.cif