Crystallography Open Database

Information card for entry 4077504

Preview

Coordinates	4077504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.5 H80 Cl2 N4 O P2 Si2 Zr
Calculated formula	C58.5 H76 Cl2 N4 O P2 Si2 Zr
Title of publication	Nucleophilic Reactivity of the Multiply Bonded Carbon Center in Group 4−Pincer Bis(iminophosphorano)methanediide Complexes
Authors of publication	Kamalesh Babu, Ruppa P.; McDonald, Robert; Cavell, Ronald G.
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	18
Pages of publication	3462
a	11.5636 ± 0.0008 Å
b	18.4194 ± 0.0012 Å
c	28.0498 ± 0.0019 Å
α	90°
β	94.0569 ± 0.0013°
γ	90°
Cell volume	5959.5 ± 0.7 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	8
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	0.1015
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
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.	4077504.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077504.cif
54597	2012-04-28	cif/ Adding structures of 4077502, 4077503, 4077504 via cif-deposit CGI script.	4077504.cif