Crystallography Open Database

Information card for entry 4511999

4511998 << 4511999 >> 4512000

Preview

Coordinates	4511999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C292 H346 Co24 N16 Na2 O76 P6 S24
Calculated formula	C292 H340 Co24 N16 Na2 O76 P6 S24
SMILES	[Co]1234([S]5c6c7[O]2[Co]289%10[S](c7cc(c6)C(C)(C)C)c6c7[O]9[Co]9%11%12%13[S](c%14c%15[O]9[Co]9%16%17([S](c%15cc(c%14)C(C)(C)C)c%14c([O]49)c5cc(c%14)C(C)(C)C)[O]1P14=[O][Co]59%14%15[S]%18c%19c%20[O]9[Co]9%21%22%23[S](c%20cc(c%19)C(C)(C)C)c%19c%20[O]%23[Co]%23%24%25([S](c%20cc(c%19)C(C)(C)C)c%19c%20[O]%25[Co]%25%26([O]3C=[O]%26)([S](c3c([O]%15%25)c%18cc(c3)C(C)(C)C)c%20cc(c%19)C(C)(C)C)[O]%17=P3%15[O]59[Na]59%17%18%19%20[O]%134[Na]4%13%25%26%27%28[O]%29%30[Co]%31%32%33%34[S]%35c%36c%37[O]%32[Co]%32%38%39%29[S](c%37cc(c%36)C(C)(C)C)c%29c%36[O]%38[Co]%37%38%40%41[S](c%36cc(c%29)C(C)(C)C)c%29c%36[O]%38[Co]%38%42([S](c%43c([O]%34%42)c%35cc(c%43)C(C)(C)C)c%36cc(c%29)C(C)(C)C)([O]%29[Co]%34%35%36([S]%42c%43c%44[O]%35[Co]%35%45%46([S](c%44cc(c%43)C(C)(C)C)c%43cc(cc%44[S]%47[Co]%48([O]81)([O]1[Co]8([S](c%49c1c%47cc(c%49)C(C)(C)C)c1c([O]%368)c%42cc(c1)C(C)(C)C)([O]2=P([O]%114%31)([O]%33%34)[O]%27%46%48)([O]=C(O%10)N(C)C)[NH](C)C)[O]%45c%43%44)C(C)(C)C)[O]1%25P%30%29=[O]%37[Co]2481[S]1c%10c%11[O]2[Co]2%25%27([S](c%11cc(c%10)C(C)(C)C)c%10cc(cc%11[S]%29[Co]%30%31%33([O]%34[Co]%36%37([S]%42c%43c%44[O]%36[Co]%36%45([S](c%44cc(c%43)C(C)(C)C)c%43c%44[O]%36[Co]%36%46([S](c%47cc(cc%48[S]%49[Co]([O]%233)([O]%24C=O)([O]%22=P%34([O]%2152)[O]%20%45%46)([O]%36c%47%48)[O]%37c2c%49cc(cc%422)C(C)(C)C)C(C)(C)C)c%44cc(c%43)C(C)(C)C)([O]%16%15%17)[O]%19=C[O]%12%13%32)[O]%30P(=[O]%39)([O]4[Co]23([S](c4cc(cc%29c4[O]%312)C(C)(C)C)c2c([O]83)c1cc(c2)C(C)(C)C)([O]%41=CO%40)[NH](C)C)[O]%18%28%25)([O]=C(O%33)N(C)C)[NH](C)C)[O]%27c%10%11)C(C)(C)C)[O]%149=C[O]%26%35)[O]%38C=O)[O]=CN(C)C)[O]=CN(C)C)c7cc(c6)C(C)(C)C)[NH](C)C.N(C)(C=O)C.N(C)(C=O)C.N(C)(C)C=O.OC.N(C)(C=O)C.N(C)(C=O)C.N(C)(C)C=O.N(C)(C)C=O.OC.N(C)(C=O)C
Title of publication	Alkali-Metal-Templated Assembly of Two High-Nuclearity Cobalt Clusters Based on Thiacalix[4]arene
Authors of publication	Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Pang, Jiandong; AL-Thabaiti, Shaeel A.; Bawaked, Salem M.; Mokhtar, Mohamed; Chen, Qihui; Hong, Maochun
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5865
a	21.6989 ± 0.0003 Å
b	22.0322 ± 0.0005 Å
c	23.5087 ± 0.0004 Å
α	105.718 ± 0.002°
β	103.213 ± 0.001°
γ	115.237 ± 0.002°
Cell volume	8989.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511999.cif
126835	2014-11-11	cif/ Updating files of 4511999, 4512000 Original log message: Adding full bibliography for 4511999--4512000.cif.	4511999.cif
124156	2014-09-24	cif/ Adding structures of 4511999 via cif-deposit CGI script.	4511999.cif