Crystallography Open Database

Information card for entry 7703129

Preview

Coordinates	7703129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H30 Cl3 Cu3 N6
Calculated formula	C45 H30 Cl3 Cu3 N6
Title of publication	A systematic investigation of structural transformation in a copper pyrazolato system: a case study.
Authors of publication	Chen, Jing-Huo; Wei, Donghui; Yang, Guang; Ma, Jian-Gong; Cheng, Peng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	4
Pages of publication	1116 - 1123
a	13.155 ± 0.0002 Å
b	21.1155 ± 0.0003 Å
c	14.4734 ± 0.0003 Å
α	90°
β	98.271 ± 0.0018°
γ	90°
Cell volume	3978.52 ± 0.12 Å³
Cell temperature	120 ± 10 K
Ambient diffraction temperature	120 ± 10 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
247718 (current)	2020-02-04	cif/ Updating files of 7703129, 7703130, 7703131, 7703132, 7703133, 7703134, 7703135, 7703136, 7703137, 7703138 Original log message: Adding full bibliography for 7703129--7703138.cif.	7703129.cif
246459	2020-01-03	cif/ Adding structures of 7703129, 7703130, 7703131, 7703132, 7703133, 7703134, 7703135, 7703136, 7703137, 7703138 via cif-deposit CGI script.	7703129.cif