Crystallography Open Database

Information card for entry 4132717

Preview

Coordinates	4132717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C204 H176 Cu12 N24 O66
Calculated formula	C204 H176 Cu12 N24 O66
SMILES	C12c3ccc4c(c3)c3c(ccc(c3)C3=[O][Cu]567([Cu]89(O3)([O]=C(c3ccc%10[nH]c%11ccc(cc%11c%10c3)C3=[O][Cu]%10%11%12([Cu]%13%14([O]=C(c%15ccc%16[nH]c%17ccc(C%18=[O][Cu]%19%20(O1)([O]=C1O[Cu]%19([O]=2)(O%18)([O]=CN(C)C)[O]=C(c2ccc%18[nH]c%19ccc(C%21=[O][Cu]%22%23%24([O]=C%25O[Cu]%22([O]=C(c%22ccc%26[nH]c%27ccc(cc%27c%26c%22)C%22=[O][Cu]%26%27%28([O]=C(O[Cu]%27([O]=C(c%27ccc%29[nH]c%30ccc(C(=[O]6)O8)cc%30c%29c%27)O%26)([O]=C(c6ccc8[nH]c%26ccc(C%27=[O][Cu]%29%30%31([O]=C(c%32ccc%33[nH]c%34ccc(C(O7)=[O]9)cc%34c%33c%32)O[Cu]%31([O]=C(c7ccc9c(c7)c7c(ccc%25c7)[nH]9)O%29)([O]=C(O%30)c7ccc9[nH]c%25ccc(cc%25c9c7)C(=[O]%11)O%13)(O%27)[O]=CN(C)C)[OH2])cc%26c8c6)O%28)(O%22)[O]=CN(C)C)c6ccc7[nH]c8ccc1cc8c7c6)[OH2])O%23)([O]=C(c1ccc6[nH]c7ccc(cc7c6c1)C(O%12)=[O]%14)O%24)(O%21)[O]=CN(C)C)[OH2])cc%19c%18c2)O%20)[OH2])cc%17c%16c%15)O%10)(O3)[O]=CN(C)C)[OH2])O5)[O]=CN(C)C)[OH2])[nH]4.C(=O)N(C)C.N(C=O)(C)C.O=CN(C)C.C(=O)N(C)C.C(=O)N(C)C.N(C=O)(C)C
Title of publication	Methane Storage in Paddlewheel-Based Porous Coordination Cages.
Authors of publication	Rowland, Casey A.; Lorzing, Gregory R.; Gosselin, Eric J.; Trump, Benjamin A.; Yap, Glenn P. A.; Brown, Craig M.; Bloch, Eric D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	36
Pages of publication	11153 - 11157
a	23.345 ± 0.002 Å
b	27.435 ± 0.003 Å
c	23.959 ± 0.002 Å
α	90°
β	99 ± 0.003°
γ	90°
Cell volume	15156 ± 2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1002
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1963
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
242638 (current)	2019-11-26	cif/ Adding structures of 4132717 via cif-deposit CGI script.	4132717.cif