Crystallography Open Database

Information card for entry 4103670

Preview

Coordinates	4103670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C312 H336 Mo24 N40 O124
Calculated formula	C312 H336 Mo24 N40 O124
SMILES	C12c3cccc(c3)C3=[O][Mo]456(OC7=[O][Mo]84(O3)([O]=C(c3cccc(C4=[O][Mo]9%10%11([O]=C%12c%13cccc(C%14=[O][Mo]%15%16(O1)([Mo]1(O2)([O]=C(c2cccc(C%17=[O][Mo]%18%19%20([O]=C%21c%22cccc(C%23=[O][Mo]%24%25%26([O]=C%27c%28cccc(C%29=[O][Mo]%30%31%32([Mo]%33%34([O]=C(c%35cccc(C%36=[O][Mo]%37%38%39([O]=C(O[Mo]%40%37(O%36)[O]=C(c%36cccc(C%37=[O][Mo]%41%42%43([O]=C%44c%45cccc(C%46=[O][Mo]%47%48%49([Mo]%50([O]=C(c%51cccc(C(O%19)=[O][Mo]%20(O%21)(O%17)[O]=C(O%18)c%17cccc(C%18=[O][Mo]%19%20%21([O]=C(c%52cccc(c%52)C(O%24)=[O][Mo]%26(O%27)(O%23)([O]=C(c%23cccc(c%23)C(O%10)=[O][Mo]%11(O%12)([O]=C(c%10cccc(c%10)C(=[O]%31)O%33)O9)O4)O%25)=O)O[Mo]4%20([O]=C(c9cccc(C%10=[O][Mo]%11%12%20([O]=C(c%23cccc(C(=[O]%32)O%34)c%23)O[Mo]%11(O%10)([O]=C(c%10cccc(C(=[O]%39)O%40)c%10)O%12)([O]=C(c%10cccc(c%10)C%10=[O][Mo]%11%12%23([O]=C(c%24cccc(c%24)C(=[O]%48)O%50)O[Mo]%23(O%10)([O]=C(c%10cccc(C(=[O]%42)O[Mo]%43(O%44)(O%37)([O]=C(c%23cccc(C(=[O]6)O8)c%23)O%41)=O)c%10)O%11)[O]=C(c6cccc(c6)C(=[O]%21)O4)O%12)[O]=C4N(CCCN4C)C)O%20)=O)[O]=C4N(CCCN4C)C)c9)O%19)(O%18)=O)[O]=C4N(CCCN4C)C)c%17)c%51)O%47)(O%46)([O]=C(c4cccc(c4)C(O%16)=[O]1)O%49)=O)[O]=C1N(CCCN1C)C)c%45)[O]=C1N(CCCN1C)C)c%36)O%38)c1cccc7c1)[O]=C1N(C)CCCN1C)c%35)O%30)(O%29)=O)[O]=C1N(CCCN1C)C)c%28)[O]=C1N(CCCN1C)C)c%22)[O]=C1N(CCCN1C)C)c2)O%15)(O%14)=O)[O]=C1N(CCCN1C)C)c%13)[O]=C1N(CCCN1C)C)c3)O5)=O)[O]=C1N(CCCN1C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C.N1(C(=O)N(CCC1)C)C
Title of publication	Ligand Bridging-Angle-Driven Assembly of Molecular Architectures Based on Quadruply Bonded Mo-Mo Dimers
Authors of publication	Jian-Rong Li; Andrey A. Yakovenko; Weigang Lu; Daren J. Timmons; Wenjuan Zhuang; Daqiang Yuan; Hong-Cai Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17599 - 17610
a	26.83 ± 0.03 Å
b	33.23 ± 0.03 Å
c	27.88 ± 0.03 Å
α	90°
β	91.117 ± 0.014°
γ	90°
Cell volume	24852 ± 4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2008
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1893
Goodness-of-fit parameter for all reflections included in the refinement	0.804
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
178782 (current)	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 4/10/36.	4103670.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 {}'	4103670.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103670.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103670.cif
26703	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103670 via cif-deposit CGI script.	4103670.cif