Crystallography Open Database

Information card for entry 7038688

Preview

Coordinates	7038688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C286 H308 Cl4 Cu20 N20 O58
Calculated formula	C286 H308 Cl4 Cu20 N20 O58
SMILES	c12ccccc1C[NH]1Cc3ccccc3[O]3[Cu]451[O]2[Cu]126[NH](Cc7ccccc7[O]52)Cc2c(cccc2)[O]1[Cu]125[NH](Cc7ccccc7[O]62)Cc2c(cccc2)[O]5[Cu]256[NH](Cc7ccccc7[O]12)Cc1c(cccc1)[O]5[Cu]125[NH](Cc7ccccc7[O]65)Cc5c(cccc5)[O]2[Cu]256[NH](Cc7ccccc7[O]16)Cc1c(cccc1)[O]2[Cu]126[NH](Cc7ccccc7[O]51)Cc1c(cccc1)[O]2[Cu]125[NH](Cc7ccccc7[O]61)Cc1c(cccc1)[O]2[Cu]126[NH](Cc7ccccc7[O]51)Cc1c(cccc1)[O]2[Cu]125[NH](Cc7ccccc7[O]61)Cc1c(cccc1)[O]2[Cu]126[NH](Cc7ccccc7[O]51)Cc1c(cccc1)[O]2[Cu]125[O]7c8c(cccc8)C[NH]8Cc9c(cccc9)[O]9[Cu]%10%11%12[NH](Cc%13ccccc%13[O]%10[Cu]789[O]1c1ccccc1C[NH]2Cc1ccccc1[O]65)Cc1c(cccc1)[O]%11[Cu]125[NH](Cc6ccccc6[O]1%12)Cc1c(cccc1)[O]2[Cu]126[NH](Cc7ccccc7[O]56)Cc5c(cccc5)[O]1[Cu]156[NH](Cc7c(cccc7)[O]21)Cc1c(cccc1)[O]6[Cu]126[NH](Cc7c([O]51)cccc7)Cc1c(cccc1)[O]2[Cu]125[NH](Cc7ccccc7[O]61)Cc1c(cccc1)[O]2[Cu]123[NH](Cc3c([O]41)cccc3)Cc1c([O]52)cccc1.ClCCl.O.O.O.O.O.OC.OC.O.O.ClCCl.O.O.O.O.O.OC.OC.O.O
Title of publication	Aggregation of the metallocycles {Cu8} and {Cu20} using [Cu(bp)] units (H2bp = bis(2-hydroxybenzyl)amine): structures and magnetic properties.
Authors of publication	Xu, Mei-Yu; Wang, Ya-Ting; Ni, Qing-Ling; Zhang, Zi-Hao; Wang, Xiu-Jian; Liang, Guang-Ming; Gui, Liu-Cheng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	12
Pages of publication	4993 - 4997
a	43.225 ± 0.009 Å
b	18.13 ± 0.004 Å
c	44.879 ± 0.009 Å
α	90°
β	101.13 ± 0.03°
γ	90°
Cell volume	34509 ± 13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	107 ± 2 K
Number of distinct elements	6
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	0.1044
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for significantly intense reflections	0.2267
Weighted residual factors for all reflections included in the refinement	0.2546
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.75 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181659 (current)	2016-04-05	cif/ Updating files of 7038688, 7038689 Original log message: Adding full bibliography for 7038688--7038689.cif.	7038688.cif
177270	2016-03-04	cif/ Adding structures of 7038688 via cif-deposit CGI script.	7038688.cif