Crystallography Open Database

Information card for entry 2227640

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Structure parameters

Chemical name	Bis(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(nitrato- κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')neodymium(III)
Formula	C38 H26 N5 Nd O11
Calculated formula	C38 H26 N5 Nd O11
SMILES	[Nd]12345([O]=C(O1)c1c(O)cccc1O)([O]=C(O2)c1c(O)cccc1O)([O]=N(=O)O3)([n]1c2c3[n]4cccc3ccc2ccc1)[n]1cccc2c1c1[n]5cccc1cc2
Title of publication	Bis(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')neodymium(III)
Authors of publication	Zheng, Junjia; Jin, Hongxiao; Ge, Hongliang
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	11
Pages of publication	m1469 - m1470
a	11.2359 ± 0.0002 Å
b	26.7878 ± 0.0005 Å
c	14.371 ± 0.0004 Å
α	90°
β	127.79 ± 0.002°
γ	90°
Cell volume	3418.24 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0338
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0478
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
181197 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76.	2227640.cif 2227640.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2227640.cif 2227640.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227640.cif 2227640.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.	2227640.cif 2227640.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227640.cif 2227640.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227640.cif 2227640.hkl
4677	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227640 via cif-deposit CGI script.	2227640.cif