Crystallography Open Database

Information card for entry 4337813

Preview

Coordinates	4337813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H60 N3 O27 P6 Sm
Calculated formula	C36 H60 N3 O27 P6 Sm
SMILES	C1(C#N)=P2(O[Sm]34([OH2])([O]=P5(C(C#N)=P6(O4)OCC(CO6)(C)C)OCC(CO5)(C)C)([O]=P4(C(C#N)=P5(O3)OCC(CO5)(C)C)OCC(CO4)(C)C)[O]=P31OCC(CO3)(C)C)OCC(CO2)(C)C.O.O.O.O.O.O.O.O
Title of publication	Cyanomethylene-bis(phosphonate)-Based Lanthanide Complexes: Structural, Photophysical, and Magnetic Investigations.
Authors of publication	Maxim, Catalin; Branzea, Diana G.; Tiseanu, Carmen; Rouzières, Mathieu; Clérac, Rodolphe; Andruh, Marius; Avarvari, Narcis
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	5
Pages of publication	2708 - 2717
a	11.1318 ± 0.0007 Å
b	11.8742 ± 0.0009 Å
c	22.8997 ± 0.0014 Å
α	90°
β	91.818 ± 0.008°
γ	90°
Cell volume	3025.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	0.976
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
179481 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/78.	4337813.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4337813.cif
107745	2014-03-22	cif/ Adding structures of 4337810, 4337811, 4337812, 4337813, 4337814, 4337815, 4337816, 4337817, 4337818, 4337819 via cif-deposit CGI script.	4337813.cif