Crystallography Open Database

Information card for entry 7024339

Preview

Coordinates	7024339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H84 Cl6 O18 P6 Zr3
Calculated formula	C39 H84 Cl6 O18 P6 Zr3
SMILES	C12=P(OC(C)C)(OC(C)C)[O]3[Zr]4562[O]([Zr]23(Cl)(Cl)Cl)P(OC(C)C)(OC(C)C)=C5P(=[O][Zr]([O]=P1(OC(C)C)OC(C)C)(Cl)([O]=P(C6=P([O]42)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)(Cl)Cl)(OC(C)C)OC(C)C
Title of publication	Phosphorus stabilized carbene complexes: bisphosphonate dianion synthesis, reactivity and DFT studies of O~C~O zirconium(IV) complexes.
Authors of publication	Heuclin, Hadrien; Grünstein, Dan; Le Goff, Xavier-Frederic; Le Floch, Pascal; Mézailles, Nicolas
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	492 - 499
a	14.063 ± 0.001 Å
b	14.063 ± 0.001 Å
c	57.883 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	9913.7 ± 1 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179948 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/43.	7024339.cif
92423	2014-01-12	cif/ Adding structures of 7024339, 7024340 via cif-deposit CGI script.	7024339.cif