Crystallography Open Database

Information card for entry 2021689

2021688 << 2021689 >> 2021690

Preview

Coordinates	2021689.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[diaquabis(μ~3~-benzene-1,3,5-tricarboxylato-κ^3^<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)bis{μ~3~-1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene-κ^3^<i>N</i>:<i>N</i>':<i>N</i>''}tetra-μ~3~-hydroxido-tetracopper(II)] monohydrate]
Formula	C42 H38 Cu4 N12 O17
Calculated formula	C42 H38 Cu4 N12 O17
Title of publication	Construction of (3,8)-connected three-dimensional cobalt(II) and copper(II) coordination polymers with 1,3-bis[(1,2,4-triazol-4-yl)methyl]benzene and benzene-1,3,5-tricarboxylate ligands
Authors of publication	Zhang, Ya-Qian; Blatov, Vladislav A.; Lv, Xiu-Xiu; Tang, Ding-Yi; Qian, Lin-Lu; Li, Ke; Li, Bao-Long
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	7
a	10.9425 ± 0.001 Å
b	11.458 ± 0.0009 Å
c	11.6193 ± 0.001 Å
α	89.524 ± 0.007°
β	69.945 ± 0.008°
γ	64.669 ± 0.008°
Cell volume	1220.4 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216595 (current)	2019-06-27	cif/ hkl/ Adding structures of 2021688, 2021689 via cif-deposit CGI script.	2021689.cif