Crystallography Open Database

Information card for entry 7041330

Preview

Coordinates	7041330.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	complex1
Formula	C176 H144 Cl12 F16 O34 Se16 Zr12
Calculated formula	C176 H144 Cl12 F16 O34 Se16 Zr12
SMILES	c1(ccc(cc1)F)[Se]1=[O][Zr]234567(O[Se](c8ccc(cc8)F)=[O][Zr]89%10%11(O1)(O[Se](=[O]2)c1ccc(F)cc1)([cH]1[cH]8[cH]9[cH]%10[cH]%111)(Cl)[O]=[Se](O[Zr]1289%10%11([O]=[Se](c%12ccc(cc%12)F)O[Zr]%12%13%14%15([O]=[Se](O[Zr]%16%17%18%19%20%21([O]=[Se](c%22ccc(cc%22)F)O[Zr]%22%23%24%25([O]=[Se](c%26ccc(F)cc%26)O%16)(O[Se](=[O]%17)c%16ccc(F)cc%16)([cH]%16[cH]%22[cH]%23[cH]%24[cH]%25%16)(Cl)[O]=[Se](O[Zr]%16%17%22%23%24%25([O]=[Se](c%26ccc(cc%26)F)O[Zr]%26%27%28%29([O]=[Se](O3)c3ccc(F)cc3)(O[Se](c3ccc(F)cc3)=[O]%16)([O]=[Se](O%17)c3ccc(F)cc3)([cH]3[cH]%26[cH]%27[cH]%28[cH]%293)Cl)([cH]3[cH]%22[cH]%23[cH]%24[cH]%253)Cl)c3ccc(F)cc3)([cH]3[cH]%18[cH]%19[cH]%20[cH]%213)Cl)c3ccc(F)cc3)(O[Se](c3ccc(F)cc3)=[O]1)([O]=[Se](O2)c1ccc(F)cc1)([cH]1[cH]%12[cH]%13[cH]%14[cH]%151)Cl)([cH]1[cH]8[cH]9[cH]%10[cH]%111)Cl)c1ccc(F)cc1)([cH]1[cH]4[cH]5[cH]6[cH]71)Cl.O([Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl)[Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl.O([Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl)[Zr]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)Cl
Title of publication	A novel octa-nuclear 32-membered zirconocene macrocycle based on the aromatic selenite.
Authors of publication	Yao, Nian-Tao; Zhang, Ru-Fen; Zhang, Shao-Liang; Li, Qian-Li; Ma, Chun-Lin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	2
Pages of publication	524 - 528
a	33.363 ± 0.008 Å
b	33.363 ± 0.008 Å
c	39.701 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	44191 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	142
Hermann-Mauguin space group symbol	I 41/a c d
Hall space group symbol	-I 4bd 2c
Residual factor for all reflections	0.1439
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
191586 (current)	2017-02-04	cif/ Updating files of 7041330 Original log message: Adding full bibliography for 7041330.cif.	7041330.cif
188988	2016-12-07	cif/ Adding structures of 7041330 via cif-deposit CGI script.	7041330.cif