Crystallography Open Database

Information card for entry 7224506

Preview

Coordinates	7224506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 Cl2 N2 O7
Calculated formula	C24 H34 Cl2 N2 O7
SMILES	O=C(O)c1ccc(cc1)C[NH+]1CCOCC[NH+](CCOCC1)Cc1ccc(C(=O)O)cc1.[Cl-].[Cl-].O
Title of publication	A hydrogen bonded Co(ii) coordination complex and a triply interpenetrating 3-D manganese(ii) coordination polymer from diaza crown ether with dibenzoate sidearms
Authors of publication	Liao, Liang; Ingram, Conrad W.; Bacsa, John; Zhang, Z. John; Dinadayalane, Tandabany
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	14
Pages of publication	2425
a	10.6102 ± 0.001 Å
b	21.855 ± 0.002 Å
c	22.183 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5143.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
181617 (current)	2016-04-05	cif/ Updating files of 7224504, 7224505, 7224506 Original log message: Adding full bibliography for 7224504--7224506.cif.	7224506.cif
177615	2016-03-05	cif/ Adding structures of 7224504, 7224505, 7224506 via cif-deposit CGI script.	7224506.cif