Crystallography Open Database

Information card for entry 2312622

Preview

Coordinates	2312622.cif
Structure factors	2312622.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[dodecaaquabis(μ-pyridine-4-carbohydrazide-κ^2^<i>N</i>:<i>O</i>)bis(μ~2~-4-sulfobenzoato-κ^2^<i>O</i>:<i>O</i>')bis(μ~3~-4-sulfobenzoato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'')trineodymium(III)] <i>catena</i>-poly[aquabis(μ-pyridine-4-carbohydrazide-κ^2^<i>N</i>:<i>O</i>)bis(μ~2~-4-sulfobenzoato-κ^2^<i>O</i>:<i>O</i>')neodymium(III)] 4.33-hydrate
Formula	C66 H86.67 N12 Nd4 O51.33 S6
Calculated formula	C66 H85.6666 N12 Nd4 O51.3333 S6
Title of publication	Experimental and theoretical structural investigation of an ionic Nd coordination polymer.
Authors of publication	Calisto, Victoria F. M.; De Abreu, Heitor A.; Diniz, Renata
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2024
Journal volume	80
Journal issue	10
a	44.4766 ± 0.0003 Å
b	21.3079 ± 0.0001 Å
c	10.3339 ± 0.0001 Å
α	90°
β	109.625 ± 0.001°
γ	90°
Cell volume	9224.57 ± 0.13 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0242
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0598
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
294388 (current)	2024-09-05	cif/ hkl/ Adding structures of 2312622 via cif-deposit CGI script.	2312622.cif 2312622.hkl