Crystallography Open Database

Information card for entry 4077365

Preview

Coordinates	4077365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.5 H57 Cl4 Cu Fe N4 O7 P2
Calculated formula	C52.5 H55.8 Cl4 Cu Fe N4 O7 P2
Title of publication	First Heterobimetallic Seven-Membered Macrocycle Complex with a Fe(0) →Cu(I) Donor−Acceptor Bond
Authors of publication	Cui, Da-Jun; Li, Qing-Shan; Xu, Feng-Bo; Leng, Xue-Bing; Zhang, Zheng-Zhi
Journal of publication	Organometallics
Year of publication	2001
Journal volume	20
Journal issue	19
Pages of publication	4126
a	11.8653 ± 0.0006 Å
b	12.0354 ± 0.0006 Å
c	20.7314 ± 0.0011 Å
α	84.246 ± 0.001°
β	80.927 ± 0.001°
γ	79.405 ± 0.001°
Cell volume	2865.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1654
Weighted residual factors for all reflections included in the refinement	0.1878
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4077365.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077365.cif
54314	2012-04-24	cif/ Adding structures of 4077365 via cif-deposit CGI script.	4077365.cif