Crystallography Open Database

Information card for entry 7224071

Preview

Coordinates	7224071.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{Co16 Cl4 (HCO2)4 (H2O)4 [C40H44S4O4]4 [C13H7NO4]4}
Formula	C216 H216 Cl4 Co16 N4 O44 S16
Calculated formula	C216 H204 Cl4 Co16 N4 O44 S16
SMILES	c12c3cc(cc1[S]1[Co]456([O]2[Co]278[O]9c%10c([S]%11c%12c%13[O]%14[Co]%15%16([O]4c4c([S]%15c%13cc(c%12)C(C)(C)C)cc(cc14)C(C)(C)C)([Cl]5)[O]=CO[Co]9%11%14[O]=C(c1cc4cc(c1)c1c[n](ccc1)[Co]159%11[O]%12c%13c%14[S]%15c%17c%18[O]%19[Co]%20%21%22[O]%23c%24c([S]%25c%26c([O]1[Co]%23%25([O]=C(c1cc(cc(c1)c1c[n]%16ccc1)C1=[O][Co]%16%23%25[O]%27c%28c%29cc(cc%28[S]%28c%30c%31[O]%32[Co]%27%28([Cl][Co]%27%28%33%32[n]%32cc(c%34cc(cc(c%34)C(=[O]7)O6)C6=[O][Co]7%34%35[O]%36c%37c%38[S]%34c%34c%39[O]7[Co]7%40([O]%41c%42c([S]%43c%44c%45[O]%46[Co]%36(O6)([O]=C4O[Co]%41%43%46([Cl]%40)[OH2])[S](c%37cc(c%38)C(C)(C)C)c%45cc(c%44)C(C)(C)C)cc(cc%42[S]7c%39cc(c%34)C(C)(C)C)C(C)(C)C)([O]=CO%35)[n]4cc(c6cc(cc(c6)C(=[O][Co]%12%15%19([Cl]9)[OH2])O%22)C(=[O]%25)O[Co]67([O]%27c9c([S]%28c%31cc(c%30)C(C)(C)C)cc(cc9[S]7c7c([O]%166)c([S]%23%29)cc(c7)C(C)(C)C)C(C)(C)C)[O]=CO%33)ccc4)ccc%32)(O1)[OH2])C(C)(C)C)O%21)[O]=CO%11)c([S]5c%13cc(c%14)C(C)(C)C)cc(c%26)C(C)(C)C)cc(cc%24[S]%20c%18cc(c%17)C(C)(C)C)C(C)(C)C)O8)cc(cc%10[S]32)C(C)(C)C)[OH2])C(C)(C)C
Title of publication	pH-dependent formation of different coordination cages based on Co4-TC4A secondary building units and bridging ligands
Authors of publication	Hang, Xinxin; Wang, Shentang; Zhu, Xiaofei; Han, Haitao; Liao, Wuping
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	4938
a	42.516 ± 0.002 Å
b	28.4143 ± 0.0014 Å
c	33.6347 ± 0.0017 Å
α	90°
β	111.972 ± 0.002°
γ	90°
Cell volume	37682 ± 3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1865
Weighted residual factors for all reflections included in the refinement	0.1967
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185188 (current)	2016-08-07	cif/ Updating files of 7224069, 7224070, 7224071, 7224072 Original log message: Adding full bibliography for 7224069--7224072.cif.	7224071.cif
175390	2016-02-02	cif/ Adding structures of 7224069, 7224070, 7224071, 7224072 via cif-deposit CGI script.	7224071.cif