Crystallography Open Database

Information card for entry 7045017

Preview

Coordinates	7045017.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Co(BMPC)
Formula	C22 H34 Cl4 Co2 N6
Calculated formula	C22 H34 Cl4 Co2 N6
SMILES	[Co]12345[n]6c(C[N]73CC[NH]2CC[N]4(Cc2[n]1c(ccc2)C)CC[NH]5CC7)cccc6C.[Co](Cl)(Cl)([Cl-])[Cl-]
Title of publication	Fe(ii) and Co(ii) N-methylated CYCLEN complexes as paraSHIFT agents with large temperature dependent shifts.
Authors of publication	Tsitovich, Pavel B.; Tittiris, Timothy Y.; Cox, Jordan M.; Benedict, Jason B.; Morrow, Janet R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	3
Pages of publication	916 - 924
a	13.8045 ± 0.0005 Å
b	12.9067 ± 0.0005 Å
c	15.2447 ± 0.0006 Å
α	90°
β	104.364 ± 0.0008°
γ	90°
Cell volume	2631.25 ± 0.17 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0274
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230066 (current)	2019-11-17	cif/ Updating files of 7045017 Original log message: Adding full bibliography for 7045017.cif.	7045017.cif
204175	2017-12-12	cif/ Adding structures of 7045017 via cif-deposit CGI script.	7045017.cif