Crystallography Open Database

Information card for entry 7228993

Preview

Coordinates	7228993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H72 Cl3 Nd O18 P4
Calculated formula	C26 H72 Cl3 Nd O18 P4
SMILES	[Nd]12(Cl)([O]=P(OC(C)C)(OC(C)C)CP(=[O]1)(OC(C)C)OC(C)C)([O]=P(OC(C)C)(OC(C)C)CP(=[O]2)(OC(C)C)OC(C)C)([OH2])([OH2])[OH2].[Cl-].[Cl-].O.O.O
Title of publication	Lanthanide contraction and chelating effect on a new family of lanthanide complexes with tetrakis(O-isopropyl)methyle-nediphosphonate: synthesis, structures and terahertz time-domain spectroscopy
Authors of publication	Ma, Yan; Yang, Yong-Sheng; Jiang, Yu-Han; Li, Yue-Xue; Liu, Min; Li, Zhong-Feng; Han, Hong-Liang; Yang, Yu-Ping; Xin, Xiu-Lan; Jin, Qiong-Hua
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	66
Pages of publication	41651
a	10.6178 ± 0.0011 Å
b	20.6875 ± 0.0019 Å
c	23.129 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5080.4 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
199965 (current)	2017-08-26	cif/ Adding structures of 7228990, 7228991, 7228992, 7228993, 7228994, 7228995, 7228996, 7228997, 7228998, 7228999, 7229000, 7229001, 7229002, 7229003, 7229004, 7229005 via cif-deposit CGI script.	7228993.cif