Crystallography Open Database

Information card for entry 2021734

2021733 << 2021734 >> 2021735

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Structure parameters

Chemical name	[[<i>D</i>-βVal^3,7^]Ascidiacyclamide(2-)]aqua-μ-carbonato-dicopper(II) monohydrate
Formula	C39 H58 Cu2 N8 O11 S2
Calculated formula	C39 H58 Cu2 N8 O11 S2
SMILES	[Cu]123(N4[C@@H]([C@H](CC)C)C5=[N]1[C@@H]([C@H](O5)C)C(=O)N[C@H](C(C)C)Cc1[n]5[Cu]67(N(C(=O)c5cs1)[C@@H]([C@H](CC)C)C1=[N]6[C@@H]([C@H](O1)C)C(=O)N[C@H](C(C)C)Cc1[n]2c(cs1)C4=O)OC(=O)[O]37)[OH2].O
Title of publication	A bis-copper(II)‒[<small>D</small>-βVal^3,7^]ascidiacyclamide complex enveloping two square pyramids and sharing an apex atom from a carbonate anion
Authors of publication	Asano, Akiko; Doi, Mitsinobu
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	8
Pages of publication	1182 - 1187
a	12.6321 ± 0.0017 Å
b	13.9512 ± 0.0019 Å
c	14.792 ± 0.002 Å
α	90°
β	113.077 ± 0.002°
γ	90°
Cell volume	2398.2 ± 0.6 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.1145
Weighted residual factors for significantly intense reflections	0.2753
Weighted residual factors for all reflections included in the refinement	0.2832
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
217305 (current)	2019-07-30	cif/ hkl/ Adding structures of 2021734 via cif-deposit CGI script.	2021734.cif 2021734.hkl