Crystallography Open Database

Information card for entry 7009067

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Coordinates	7009067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H47 Cl3 N7 Nd O12
Calculated formula	C50 H45 Cl3 N7 Nd O12
SMILES	[Nd]12345(Oc6c7cc(Cl)cc6C[NH+](Cc6c(O2)c(C[NH+](Cc2c(O1)c(C[NH+](C7)Cc1ccccc1)cc(Cl)c2)Cc1ccccc1)cc(Cl)c6)Cc1ccccc1)(ON(=[O]3)=O)([O]=N(=O)O4)ON(=[O]5)=O.n1ccccc1
Title of publication	Crystal structure of p-chloro-N-benzylhexahomotriazacalix[3]arene and of the complex of its zwitterionic form with neodymium(III) nitrate
Authors of publication	Thuéry, Pierre; Nierlich, Martine; Vicens, Jacques; Takemura, Hiroyuki
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	3
Pages of publication	279
a	12.8151 ± 0.0006 Å
b	14.1674 ± 0.0009 Å
c	27.8909 ± 0.0018 Å
α	90°
β	98.938 ± 0.003°
γ	90°
Cell volume	5002.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0852
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179794 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/90.	7009067.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7009067.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009067.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009067.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	7009067.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009067.cif