Crystallography Open Database

Information card for entry 4331525

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Coordinates	4331525.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	none
Formula	C192 H96 Mo24 O96
Calculated formula	C192 H96 Mo24 O96
SMILES	C12c3cccc(c3)C3=[O][Mo]456[Mo]78([O]=C(c9cccc(C%10=[O][Mo]%11%12%13[O]=C%14O[Mo]%15%13([O]=C(O%11)c%11cccc(c%11)C%11=[O][Mo]%13%16%17[Mo]%18([O]=C(c%19cc(C(=[O]6)O8)ccc%19)O%13)([O]=C(c6cccc(c6)C6=[O][Mo]8%13%19[Mo]%20%21([O]=C(c%22cc(C%23=[O][Mo]%24%25%26[Mo]%27([O]=C(c%28cccc(C%29=[O][Mo]%30%31%32[O]=C%33O[Mo]%32([O]=C(O%30)c%30cccc(c%30)C(=[O]%19)O%21)([O]=C(O%31)c%19cccc(C%21=[O][Mo]%30%31%32[O]=C%34c%35cc(C%36=[O][Mo]%37%38%39[O]=C(c%40cccc(c%40)C(O%12)=[O]%15)O[Mo]%39(O%36)([O]=C(c%12cccc(c%12)C%12=[O][Mo]%15%36%39[O]=C%40c%41cc(C%42=[O][Mo]%43%44%45[O]=C%46O[Mo]%45([O]=C(c%45cccc%14c%45)O%43)(O%42)[O]=C(c%14cccc(c%14)C%14=[O][Mo]%42%43([Mo](O1)(O%14)([O]=C(c1cccc(c1)C(=[O]%26)O%27)O%42)[O]=C(c1cccc(C%14=[O][Mo]%26%27%42[O]=C(c%45cc%46ccc%45)O[Mo]%42([O]=C(c%42cccc%33c%42)O%26)([O]=C(c%26cc(C(=[O][Mo]%15(O%12)(O%40)[O]=C(c%12cccc(C(O%30)=[O][Mo]%32(O%21)(O%34)[O]=C(c%15cc(C(O%13)=[O]%20)ccc%15)O%31)c%12)O%36)O%39)ccc%26)O%27)O%14)c1)O%43)[O]=2)O%44)ccc%41)O%37)[O]=C(c1cc(C(=[O]%17)O%18)ccc1)O%38)ccc%35)c%19)O%29)c%28)O%24)([O]=C(c1cc(C(O5)=[O]7)ccc1)O%25)O%23)ccc%22)O8)O6)O%16)O%11)O%10)c9)O4)O3
Title of publication	Synthesis and Structure of Cuboctahedral and Anticuboctahedral Cages Containing 12 Quadruply Bonded Dimolybdenum Units
Authors of publication	Ke, Yanxiong; Collins, David J.; Zhou, Hong-Cai
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4154 - 4156
a	46.622 ± 0.003 Å
b	46.622 ± 0.003 Å
c	43.695 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	94976 ± 14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	121
Hermann-Mauguin space group symbol	I -4 2 m
Hall space group symbol	I -4 2
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	0.949
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331525.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4331525.cif
97681	2014-01-29	cif/ Adding structures of 4331525 via cif-deposit CGI script.	4331525.cif