Crystallography Open Database

Information card for entry 7113559

Preview

Coordinates	7113559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H152 O18 Zr9
Calculated formula	C101 H144 O18 Zr9
SMILES	[Zr]12345678([O]9[Zr]%10%11%12%13%14%15%16([O]1[Zr]1%17%18%19%20(O[Zr]%21%22%23(O[Zr]%24%25%26%279([O]2%101%21)(O3)(O%11)[c]1([c]%24([c]%25([c]%26([c]%271C)C)C)C)C)O[Zr]1239%10%11%21(O[Zr]%24%25%26%27%28%29%30([O]1[Zr]1%31%32%33%34%35(O[Zr]%36%37%38%39([O]%241)(O%22)([O]%233%25%31)(O%26)[c]1([c]%37([c]%38([c]%39([c]%361C)C)C)C)C)(O2)[c]1([c]%33([c]%34([c]%35([c]%321C)C)C)C)C)[c]1([c]%28([c]%29([c]%30([c]%271C)C)C)C)C)[c]1([c]%10([c]%11([c]%21([c]91C)C)C)C)C)(O%12)(O4)[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)[c]1([c]%13([c]%14([c]%15([c]%161C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	New synthetic route for organic polyoxometallic clusters: synthetic and structural investigations on the first dumb-bell shaped polyoxozirconium hydroxide with the [Zr9(μ5-O)2(μ3-O)4(μ-O)4(μ-OH)8] core structure
Authors of publication	Bai, Guangcai; Ma, Qingjun; Roesky, Herbert W.; Vidovic, Denis; Herbst-Irmer, Regine
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	7
Pages of publication	898 - 899
a	20.269 ± 0.004 Å
b	16.745 ± 0.003 Å
c	31.219 ± 0.006 Å
α	90°
β	102.18 ± 0.03°
γ	90°
Cell volume	10357 ± 4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
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	0.0772
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104040
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210702 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7104040, 7113559. Marking entry 7113559 as a duplicate of entry 7104040.	7113559.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113559.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	7113559.cif
115129	2014-06-02	cif/ Adding structures of 7113559 via cif-deposit CGI script.	7113559.cif