Crystallography Open Database

Information card for entry 2019103

2019102 << 2019103 >> 2019104

Preview

Coordinates	2019103.cif
Structure factors	2019103.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)bis(nitrato-κ<i>O</i>)zinc(II)
Formula	C16 H36 N6 O6 Zn
Calculated formula	C16 H36 N6 O6 Zn
SMILES	C1[NH]2C(C[C@H](C)[NH]3CC[NH]4[Zn]23(ON(=O)=O)([NH]([C@@H](CC4(C)C)C)C1)ON(=O)=O)(C)C
Title of publication	Three transition-metal complexes with the macrocyclic ligand <i>meso</i>-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (<i>L</i>): [Cu(ClO~4~)~2~(<i>L</i>)], [Zn(NO~3~)~2~(<i>L</i>)] and [CuCl(<i>L</i>)(H~2~O)]Cl
Authors of publication	Yasmin, Sabina; Suarez, Sebastián; Doctorovich, Fabio; Roy, Tapashi G.; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	8
Pages of publication	862 - 867
a	12.9252 ± 0.0009 Å
b	11.7664 ± 0.0005 Å
c	15.5628 ± 0.001 Å
α	90°
β	113.352 ± 0.008°
γ	90°
Cell volume	2173 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019103.cif 2019103.hkl
180860	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/91.	2019103.cif 2019103.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019103.cif 2019103.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2019103.cif 2019103.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2019103.cif 2019103.hkl
88288	2013-09-04	cif/ Adding structures of 2019102, 2019103, 2019104 via cif-deposit CGI script.	2019103.cif