Crystallography Open Database

Information card for entry 4129222

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Coordinates	4129222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 B2 Fe N12 Si2
Calculated formula	C46 H56 B2 Fe N12 Si2
Title of publication	Formation of third generation poly(pyrazolyl)borate ligands from alkyne coupling reactions of Fe[(p-IC6H4)B(3-Rpz)3]2 (R = H, Me; pz = pyrazolyl): pathways toward controlling an iron(II) electronic spin-state crossover.
Authors of publication	Reger, Daniel L.; Gardinier, James R.; Gemmill, William R.; Smith, Mark D.; Shahin, Ahmed M.; Long, Gary J.; Rebbouh, Leila; Grandjean, Fernande
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Journal issue	7
Pages of publication	2303 - 2316
a	15.297 ± 0.0009 Å
b	11.9528 ± 0.0007 Å
c	14.1961 ± 0.0008 Å
α	90°
β	97.659 ± 0.001°
γ	90°
Cell volume	2572.5 ± 0.3 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	6
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	0.0849
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
240004 (current)	2019-11-25	cif/ Adding structures of 4129222 via cif-deposit CGI script.	4129222.cif