Crystallography Open Database

Information card for entry 7032949

Preview

Coordinates	7032949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C242 H235.5 Er F27 Ga2 N68.5 O27 S9
Calculated formula	C160 H130 Er F18 Ga2 N33.5 O18.5 S6
SMILES	[Er]12345678[n]9c%10n(c%11ccc(Cc%12ccc%13n(c%14[n]([Ga]%15%16%17([n]%18c%14ccc(C)c%18)[n]%14c(ccc(C)c%14)c%14[n]%16c%16c(n%14C)ccc(c%16)Cc%14ccc%16n(C)c([n]1c%16c%14)c1[n]4c(ccc1)c1[n]7c4c(n1C)ccc(c4)Cc1ccc4n(C)c7[n]([Ga]%14%16([n]%18c(n(c%19ccc(Cc%20ccc%21n(c([n]6c%21c%20)c6[n]3c%10ccc6)C)cc%18%19)C)c3[n]%14cc(cc3)C)([n]3c(n(c6ccc(Cc%10ccc%14n(c([n]8c%14c%10)c8[n]5c(c5[n]2c2c(n5C)ccc(Cc5ccc%10n(c([n]%17c%10c5)c5[n]%15cc(C)cc5)C)c2)ccc8)C)cc36)C)c2[n]%16cc(cc2)C)[n]2c7ccc(C)c2)c4c1)c%13c%12)C)cc9%11)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.N#CC
Title of publication	Smaller than a nanoparticle with the design of discrete polynuclear molecular complexes displaying near-infrared to visible upconversion.
Authors of publication	Zare, Davood; Suffren, Yan; Guénée, Laure; Eliseeva, Svetlana V.; Nozary, Homayoun; Aboshyan-Sorgho, Lilit; Petoud, Stéphane; Hauser, Andreas; Piguet, Claude
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	6
Pages of publication	2529 - 2540
a	29.3602 ± 0.0005 Å
b	61.334 ± 0.002 Å
c	26.7917 ± 0.0003 Å
α	90°
β	98.955 ± 0.001°
γ	90°
Cell volume	47657.8 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1816
Residual factor for significantly intense reflections	0.13
Weighted residual factors for significantly intense reflections	0.2972
Weighted residual factors for all reflections included in the refinement	0.3162
Goodness-of-fit parameter for all reflections included in the refinement	1.444
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7032949.cif
180035	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/29.	7032949.cif
133357	2015-03-06	cif/ Updating files of 7032949, 7032950 Original log message: Adding full bibliography for 7032949--7032950.cif.	7032949.cif
126075	2014-10-31	cif/ Adding structures of 7032949, 7032950 via cif-deposit CGI script.	7032949.cif