Crystallography Open Database

Information card for entry 4349929

Preview

Coordinates	4349929.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	K(18-C-6)MnCl2
Formula	C45 H63 Cl2 K Mn O6.5 P
Calculated formula	C45 H63 Cl2 K Mn O6.5 P
SMILES	[Mn]123456([Cl][K]789%10%11([Cl]1)[O]1CC[O]%10CC[O]9CC[O]%11CC[O]8CC[O]7CC1)[P](c1ccccc1)(c1c([c]73[c]4([c]2([c]6([c]57CC)CC)CC)CC)cccc1)c1ccccc1.O(CC)CC
Title of publication	Synthesis and characterization of manganese(ii) complexes supported by cyclopentadienyl-phosphine ligands
Authors of publication	Wang, Gao-Xiang; Yin, Jianhao; Li, Jiapeng; Yin, Zhu-Bao; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	2
Pages of publication	428
a	12.836 ± 0.0002 Å
b	17.5755 ± 0.0003 Å
c	21.942 ± 0.0004 Å
α	90°
β	106.264 ± 0.002°
γ	90°
Cell volume	4752 ± 0.15 Å³
Cell temperature	179.9 ± 0.3 K
Ambient diffraction temperature	179.9 ± 0.3 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0616
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
252052 (current)	2020-05-14	cif/4 Fixing Z values and formulae	4349929.cif
236956	2019-11-24	cif/ Adding structures of 4349928, 4349929, 4349930, 4349931, 4349932, 4349933 via cif-deposit CGI script.	4349929.cif