Crystallography Open Database

Information card for entry 4104064

Preview

Coordinates	4104064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C336 H312 O51 Pb12
Calculated formula	C336 H312 O51 Pb12
SMILES	O.[Pb]123[O]=C(c4cc5c(cc4)c4c(C5(CC)CC)c5c6c7cc(C8=[O][Pb]9(O8)[O]=C(c8cc%10c(cc8)c8c%11C(c%12cc%13C%14=[O][Pb]%15([O]=C(c%16cc%17c(cc%16)c%16c(C%17(CC)CC)c%17c%18c%19cc(C%20=[O][Pb]%21(O%20)[O]=C(c%20cc%22c(cc%20)c%20c%23C(c%24cc(C(=[O]2)O3)ccc%24c%23c2C(c3cc(C%23=[O][Pb]%24([O]=C(c%25cc%26c(cc%25)c%25c%27C(c%28cc%29C%30=[O][Pb]%31(O%30)[O]=C(c%30cc%32c(cc%30)c%30c%33C(c%34cc(C%35=[O][Pb]%36([O]=C(c%37cc%38c(cc%37)c%37c(C%38(CC)CC)c%38c%39c(cc(C%40=[O][Pb]%41(O%40)[O]=C(c%40cc%42c(cc%40)c%40c%43C(c%44cc(C%45=[O][Pb]%46([O]=C(c%47cc%48c(cc%47)c(c(C%48(CC)CC)c%27c%28cc%29)c%25C%26(CC)CC)O%46)O%45)ccc%44c%43c%25C(c%26cc(C%27=[O][Pb]%28([O]=C(c%29cc%43c(cc%29)c(c5C7(CC)CC)c4C%43(CC)CC)O%28)O%27)ccc%26c%25c%40C%42(CC)CC)(CC)CC)(CC)CC)O%41)cc%39)C(c%38c4c5c(cc(C7=[O][Pb]%25(O7)[O]=C(c7cc%26c(cc7)c(c8C%10(CC)CC)c(C%26(CC)CC)c%11c%12cc%13)O%25)cc5)C(c%374)(CC)CC)(CC)CC)O%36)O%35)ccc%34c%33c4C(c5cc(C7=[O][Pb]8([O]=C(c%10cc%11c(cc%10)c(c%17C%19(CC)CC)c%16C%11(CC)CC)O8)O7)ccc5c4c%30C%32(CC)CC)(CC)CC)(CC)CC)O%31)(CC)CC)O%24)O%23)ccc3c2c%20C%22(CC)CC)(CC)CC)(CC)CC)O%21)cc%18)O%15)O%14)(CC)CC)O9)cc6)O1.O.O
Title of publication	Metathesis in Single Crystal: Complete and Reversible Exchange of Metal Ions Constituting the Frameworks of Metal-Organic Frameworks
Authors of publication	Sunirban Das; Hyunuk Kim; Kimoon Kim
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3814 - 3815
a	48.793 ± 0.006 Å
b	48.793 ± 0.006 Å
c	48.793 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	116164 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	226
Hermann-Mauguin space group symbol	F m -3 c
Hall space group symbol	-F 4a 2 3
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.90001 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268283 (current)	2021-08-30	cif/4: Fixing Z values and formulae	4104064.cif
178786	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/40.	4104064.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104064.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104064.cif
28571	2011-10-29	../uploads/cif-deposit/cod/cif Adding structures of 4104064 via cif-deposit CGI script.	4104064.cif