Crystallography Open Database

Information card for entry 4104057

Preview

Coordinates	4104057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C336 H312 O123 Pb12
Calculated formula	C336 H312 O123 Pb12
SMILES	C12c3cc4c(cc3)c3c5C(c6cc7C8=[O][Pb]9([OH2])(O8)[O]=C(c8cc%10c(cc8)c8c(c%11c%12c%13cc(C%14=[O][Pb]%15([OH2])([O]=C(c%16cc%17c(cc%16)c%16c%18C(c%19cc%20C%21=[O][Pb]%22([OH2])(O%21)[O]=C(c%21cc%23c(cc%21)c%21c(c%24c%25c(cc(C%26=[O][Pb]([OH2])([O]=1)(O2)O%26)cc%25)C(CC)(CC)c%24c1c2c(cc(C%24=[O][Pb]%25([OH2])([O]=C(c%26cc%27c(cc%26)c%26c(c%28c%29c%30cc(C%31=[O][Pb]%32([OH2])(O%31)[O]=C(c%31cc%33c(cc%31)c%31c(c%34c%35c(cc(C%36=[O][Pb]%37([OH2])([O]=C(c%38cc%39c(cc%38)c%38c%40C(c%41cc(C%42=[O][Pb]%43([OH2])(O%42)[O]=C(c%42cc%44c(cc%42)c%42c(C%44(CC)CC)c%44c%45c(cc(C%46=[O][Pb]%47([OH2])([O]=C(c%48cc%49c(cc%48)c(c%28C%30(CC)CC)c%26C%49(CC)CC)O%47)O%46)cc%45)C(c%44c%26c%28c(cc(C%30=[O][Pb]%44([OH2])([O]=C(c%45cc%46c(cc%45)c(c(C%46(CC)CC)c5c6cc7)c3C4(CC)CC)O%44)O%30)cc%28)C(c%42%26)(CC)CC)(CC)CC)O%43)ccc%41c%40c3C(c4cc(C5=[O][Pb]6([OH2])(O5)[O]=C(c5cc7c(cc5)c(c8C7(CC)CC)c%11C%13(CC)CC)O6)ccc4c3c%38C%39(CC)CC)(CC)CC)(CC)CC)O%37)O%36)cc%35)C(CC)(CC)c%34c3c4c(cc(C5=[O][Pb]6([OH2])([O]=C(c7cc8c(cc7)c(c(c%18c%19cc%20)C8(CC)CC)c%16C%17(CC)CC)O6)O5)cc4)C(c%313)(CC)CC)C%33(CC)CC)O%32)cc%29)C%27(CC)CC)O%25)O%24)cc2)C(c%211)(CC)CC)C%23(CC)CC)O%22)(CC)CC)O%15)O%14)cc%12)C%10(CC)CC)O9)(CC)CC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.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	48.535 ± 0.006 Å
b	48.535 ± 0.006 Å
c	48.535 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	114331 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0959
Residual factor for significantly intense reflections	0.0871
Weighted residual factors for significantly intense reflections	0.2487
Weighted residual factors for all reflections included in the refinement	0.2681
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.9 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	4104057.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.	4104057.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104057.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104057.cif
28564	2011-10-29	../uploads/cif-deposit/cod/cif Adding structures of 4104057 via cif-deposit CGI script.	4104057.cif