Crystallography Open Database

Information card for entry 4128513

Preview

Coordinates	4128513.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C192 H96 O121 Rh24
Calculated formula	C192 H96 O121 Rh24
SMILES	c1c2cccc1C1=[O][Rh]345([Rh]67([O]=C(c8cc(ccc8)C8=[O][Rh]9%10%11([Rh]%12%13([O]=C(c%14cc(ccc%14)C%14=[O][Rh]%15%16%17([Rh]%18([O]=C2O%15)([OH2])([O]=C(c2cc(ccc2)C2=[O][Rh]%15%19%20([Rh]%21%22([O]=C(c%23cc(ccc%23)C%23=[O][Rh]%24%25%26([Rh]%27([O]=C(c%28cc(ccc%28)C%28=[O][Rh]%29%30%31([Rh]%32([O]=C(c%33cc(ccc%33)C(=[O]%20)O%22)O%29)([O]=C(c%20cc(ccc%20)C%20=[O][Rh]%22%29%33([Rh]%34%35([O]=C(c%36cc(ccc%36)C%36=[O][Rh]%37%38%39([Rh]([O]=C(c%40cc(ccc%40)C%40=[O][Rh]%41%42%43([Rh]([O]=C(c%44cc(ccc%44)C(=[O]%33)O%35)O%41)([OH2])(OC(c%33cc(ccc%33)C(=[O]5)O7)=[O]%42)([O]=C(c5cc(ccc5)C5=[O][Rh]7%33%35([Rh]%41([O]=C(c%42cc(ccc%42)C%42=[O][Rh]%44%45%46([Rh]([O]=C(c%47cc(ccc%47)C%47=[O][Rh]%48%49%50([Rh]([O]=C(c%51cc(ccc%51)C(=[O]%35)O%41)O%48)([OH2])(OC(c%35cc(ccc%35)C(=[O]%31)O%32)=[O]%49)([O]=C(c%31cc(ccc%31)C(O%29)=[O]%34)O%50)O%47)[OH2])O%44)(OC(c%29cc(ccc%29)C(=[O]%17)O%18)=[O]%45)([O]=C(c%17cc(ccc%17)C(O%19)=[O]%21)O%46)(O%42)[OH2])[OH2])O7)([OH2])(O5)[O]=C(c5cc(ccc5)C(O4)=[O]6)O%33)[OH2])O%43)O%40)[OH2])O%37)([OH2])([O]=C(c4cc(ccc4)[C](O%26)O%27)O%38)([O]=C(c4cc(ccc4)C(=[O]%10)O%12)O%39)O%36)[OH2])O%22)([OH2])O%20)[OH2])O%30)(O%28)[OH2])[OH2])O%24)([OH2])([O]=C(c4cc(ccc4)C(O%11)=[O]%13)O%25)O%23)[OH2])O%15)([OH2])O2)[OH2])O%16)O%14)[OH2])O9)([OH2])O8)[OH2])O3)(O1)[OH2])[OH2].O
Title of publication	Postsynthetic Covalent and Coordination Functionalization of Rhodium(II)-Based Metal-Organic Polyhedra.
Authors of publication	Carné-Sánchez, Arnau; Albalad, Jorge; Grancha, Thais; Imaz, Inhar; Juanhuix, Judith; Larpent, Patrick; Furukawa, Shuhei; Maspoch, Daniel
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	9
Pages of publication	4094 - 4102
a	27.48 ± 0.004 Å
b	27.48 ± 0.004 Å
c	27.48 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	20752 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0989
Weighted residual factors for significantly intense reflections	0.3209
Weighted residual factors for all reflections included in the refinement	0.3305
Goodness-of-fit parameter for all reflections included in the refinement	1.7
Diffraction radiation wavelength	0.82656 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221595 (current)	2019-11-03	cif/ Adding structures of 4128513 via cif-deposit CGI script.	4128513.cif