Crystallography Open Database

Information card for entry 4121581

Preview

Coordinates	4121581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C372 H244 O32 P12 Zr6
Calculated formula	C372 O32 P12 Zr6
SMILES	[Zr]1234567[O]=C(c8ccc(C#Cc9c%10ccccc%10cc(c9)P(c9ccccc9)c9ccccc9)cc8)O[Zr]89%10%11%12%13[O]=C(c%14ccc(C#Cc%15c%16ccccc%16cc(c%15)P(c%15ccccc%15)c%15ccccc%15)cc%14)O[Zr]%14%15%16%17%18%19[O]=C(c%20ccc(C#Cc%21c%22ccccc%22cc(c%21)P(c%21ccccc%21)c%21ccccc%21)cc%20)O[Zr]%20%21([O]=C(c%22ccc(C#Cc%23c%24ccccc%24cc(c%23)P(c%23ccccc%23)c%23ccccc%23)cc%22)O[Zr]%22%23([O]=C(O1)c1ccc(C#Cc%24c%25ccccc%25cc(c%24)P(c%24ccccc%24)c%24ccccc%24)cc1)(OC(=[O]%15)c1ccc(C#Cc%15c%24ccccc%24cc(c%15)P(c%15ccccc%15)c%15ccccc%15)cc1)([O]=C(c1ccc(C#Cc%15c%24ccccc%24cc(c%15)P(c%15ccccc%15)c%15ccccc%15)cc1)O[Zr]([O]=C(O9)c1ccc(C#Cc9c%15ccccc%15cc(c9)P(c9ccccc9)c9ccccc9)cc1)(OC(=[O]3)c1ccc(C#Cc3c9ccccc9cc(c3)P(c3ccccc3)c3ccccc3)cc1)([O]=C(O%16)c1ccc(C#Cc3c9ccccc9cc(c3)P(c3ccccc3)c3ccccc3)cc1)([O]5%22)([O]%11%18)([O]6%12)[O]%19%23)([O]%17%20)[O]7%21)([O]=C(O8)c1ccc(C#Cc3c5ccccc5cc(c3)P(c3ccccc3)c3ccccc3)cc1)(OC(=[O]2)c1ccc(C#Cc2c3ccccc3cc(c2)P(c2ccccc2)c2ccccc2)cc1)([O]4%10)[O]%13%14
Title of publication	Privileged phosphine-based metal-organic frameworks for broad-scope asymmetric catalysis.
Authors of publication	Falkowski, Joseph M.; Sawano, Takahiro; Zhang, Teng; Tsun, Galen; Chen, Yuan; Lockard, Jenny V.; Lin, Wenbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	14
Pages of publication	5213 - 5216
a	46.116 ± 0.002 Å
b	46.116 ± 0.002 Å
c	46.116 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	98074 ± 7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	196
Hermann-Mauguin space group symbol	F 2 3
Hall space group symbol	F 2 2 3
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.1026
Weighted residual factors for significantly intense reflections	0.2456
Weighted residual factors for all reflections included in the refinement	0.2594
Goodness-of-fit parameter for all reflections included in the refinement	1.375
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121581.cif
110347	2014-04-18	cif/ Updating files of 4121581 Original log message: Adding full bibliography for 4121581.cif.	4121581.cif
108586	2014-04-02	cif/ Adding structures of 4121581 via cif-deposit CGI script.	4121581.cif