Crystallography Open Database

Information card for entry 2021510

2021509 << 2021510 >> 2021511

Preview

Coordinates	2021510.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Di-μ-aqua-bis{[2-(3,4-dichlorophenyl)acetato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')sodium(I)}
Formula	C40 H30 Cl4 N4 Na2 O6
Calculated formula	C40 H30 Cl4 N4 Na2 O6
SMILES	[Na]12(OC(=O)Cc3cc(Cl)c(Cl)cc3)([n]3cccc4ccc5ccc[n]1c5c34)[OH2][Na]1(OC(=O)Cc3cc(Cl)c(Cl)cc3)([n]3cccc4ccc5ccc[n]1c5c34)[OH2]2
Title of publication	Crystal structure, shape analysis and bioactivity of new Li^I^, Na^I^ and Mg^II^ complexes with 1,10-phenanthroline and 2-(3,4-dichlorophenyl)acetic acid
Authors of publication	Shah, Syed Raza; Shah, Zarbad; Ullah, Najeeb; Hussain, Javid; Al-Harrasi, Rashid; Khan, Ajmal; Rawson, Jeremy M.; Al-Harrasi, Ahmed; Anwar, Muhammad U.
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	3
a	6.9518 ± 0.001 Å
b	10.8369 ± 0.0016 Å
c	13.5077 ± 0.0017 Å
α	82.823 ± 0.006°
β	83.7 ± 0.006°
γ	71.92 ± 0.007°
Cell volume	957.1 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
213641 (current)	2019-02-14	cif/ hkl/ Adding structures of 2021509, 2021510, 2021511 via cif-deposit CGI script.	2021510.cif