Crystallography Open Database

Information card for entry 4348888

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Coordinates	4348888.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C140 H224 Mn21 N9 O95
Calculated formula	C140 H155 Mn21 N9 O67
SMILES	[Mn]12345[O]67[Mn]89%10%11[O]%121[Mn]1%13%14%15[O]%165[Mn]56([O]8%13)([O]68[Mn]%137([O]7%17[Mn]%18%19%20%21[O]%223[Mn]3%23%24%25[O]%262[Mn]2%27([O]4%18[Mn]4%18%28%29[N]%30(CC%31C[N]%32%33[Mn]%34%12([O]%18%31)([O]([Mn]%12%18%31([O]%351[Mn]%26([O]2%34CC%33)([O]=C(c1ccccc1)O[Mn]12%26%35[O]%14[Mn]%14%33([NH](CC%34C[N]%35%36[Mn]([O]%15%12)([O]%14%34)(OCC%35)(OCC%36)[O]=C(c%12ccccc%12)[O]%31%26)CC[O]5%33)([O]5[Mn]%12%14%16([N](CC%15C[N]%16([Mn]6%22([O]%12%15)([O]([Mn]6%12%17([O]%21[Mn]%15%17%21%22[N](CC%26C[NH]%31[Mn]%33([O]%20[Mn]7([O]%134)([O]=C(c4ccccc4)O%33)([O]6C(c4ccccc4)=[O]%22)[O]=C(c4ccccc4)O%12)([O]%29CC%30)([O]%15%26)[O]%27CC%31)(CCO%17)CCO%21)OC(=O)c4ccccc4)CC%16)[O]=C(c4ccccc4)O%25)CC8)(CC[O]%23%14)CC5)[OH]1)[O]=C(c1ccccc1)O2)[O]=C(c1ccccc1)O%18)OC(=O)c1ccccc1)CC%32)[O]=C(c1ccccc1)O%11)CC[O]9%28)([O]%193)[O]=C(c1ccccc1)O%24)OC(=O)c1ccccc1)[O]=C(c1ccccc1)O%10.C(#N)C.O.O.O.O.O
Title of publication	Syntheses, structures and magnetism of mixed-valence Mn19 and Mn21 complexes supported by alkylamine-based alkoxo-bridging ligands
Authors of publication	Ida, Hiromichi; Shiga, Takuya; Newton, Graham N.; Oshio, Hiroki
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	6
Pages of publication	538
a	15.472 ± 0.005 Å
b	19.315 ± 0.006 Å
c	33.584 ± 0.01 Å
α	96.546 ± 0.005°
β	102.138 ± 0.004°
γ	109.674 ± 0.004°
Cell volume	9051 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1729
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	0.877
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
233470 (current)	2019-11-23	cif/ Adding structures of 4348887, 4348888 via cif-deposit CGI script.	4348888.cif