Crystallography Open Database

Information card for entry 7214649

Preview

Coordinates	7214649.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	((CH3)4N)4 ((Co4Cl(C40H44O4S4))4 (C7NH3O4)8
Formula	C232 H248 Cl4 Co16 N12 O48 S16
Calculated formula	C216 H200 Cl4 Co16 N8 O48 S16
SMILES	c12c3cc(cc1[S]1[Co]4567[O]2[Co]289%10[O]=C(O4)c4nc(C%11=[O][Co]%12%13%14%15[O]%16c%17c%18cc(cc%17[S]%17c%19c%20c([S]%21c%22c%23c(cc(c%22)C(C)(C)C)[S]%22c%24c(c([S]%13%18)cc(c%24)C(C)(C)C)[O]%15[Co]%13%15%22([O]%23[Co]%18%22%23%21[O]=C(O%13)c%13nc(C(=[O][Co]%21%24%25%26[Cl]58[Co]58%27([O]%21c%21c(cc(cc%21[S]5c5c(c([S]32)cc(c5)C(C)(C)C)[O]98)C(C)(C)C)[S]%25c2c(c1cc(c2)C(C)(C)C)[O]6%26)[O]=C(O%24)c1nc(C2=[O][Co]3568[O]9c%21c%24cc(cc%21[S]%21c%25c%26c([S]%28c%29c%30c(cc(c%29)C(C)(C)C)[S]%29c%31c(c([S]5%24)cc(c%31)C(C)(C)C)[O]8[Co]58%29([O]%30[Co]%24%29%28(OC(=[O]5)c5nc(C(O%10)=[O]%27)ccc5)[Cl]68[Co]59%21([O]=C(O3)c3nc(C6=[O][Co]89%10%21[O]%27c%28c%30cc(cc%28[S]%28c%31c%32c([S]%33c%34c%35c(cc(c%34)C(C)(C)C)[S]%34c%36c(c([S]9%30)cc(c%36)C(C)(C)C)[O]%21[Co]9%21%34([O]%35[Co]%30%34%33([O]=C(O9)c9nc(C(=[O]%29)O5)ccc9)[Cl]%10%21[Co]5%27%28([O]=C(O8)c8nc(C(O%23)=[O][Co]%16%17([O]=C(O%12)c9nc(C(O%34)=[O]5)ccc9)([Cl]%14%15%18)[O]%20%22)ccc8)[O]%32%30)O6)cc(c%31)C(C)(C)C)C(C)(C)C)ccc3)[O]%26%24)O2)cc(c%25)C(C)(C)C)C(C)(C)C)ccc1)O7)ccc%13)O%11)cc(c%19)C(C)(C)C)C(C)(C)C)ccc4)C(C)(C)C
Title of publication	Bridging calixarene-based {Co4} units into a square or belt with aromatic dicarboxylic acids
Authors of publication	Liu, Mei; Liao, Wuping
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	18
Pages of publication	5727
a	30.1467 ± 0.0013 Å
b	30.1467 ± 0.0013 Å
c	21.2135 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	19279.3 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
180477 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46.	7214649.cif
110936	2014-04-20	cif/ Adding structures of 7214648, 7214649, 7214650 via cif-deposit CGI script.	7214649.cif