Crystallography Open Database

Information card for entry 4320045

4320044 << 4320045 >> 4320046

Preview

Coordinates	4320045.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DPA [Ga-OH-Ru-CO]
Formula	C87 H95 Ga N8 O4 Ru
Calculated formula	C87 H94 Ga N8 O4 Ru
SMILES	[Ru]1234(n5c6=C(c7cccc8cc9cccc(C%10=c%11n%12[Ga]%13%14([N]%15=C(C=c%12c(c%11C)CC)C(C)=C(CC)C%15=Cc%11n%13c(c(c%11CC)C)C=C%11[N]%14=C%10C(=C%11CC)C)[OH]4)c9cc78)C4=[N]3C(=Cc3n2c(C=C2[N]1=C(C=c5c(c6C)CC)C(C)=C2CC)c(CC)c3C)C(CC)=C4C)C#[O].O1CCCC1.O1CCCC1
Title of publication	Preparation, Characterization, and Luminescence Properties of Gallium-Metal Face-to-Face Diporphyrins (M = H2, GaL, Ru(CO)(OH), Co)
Authors of publication	Pierre D. Harvey; Nathalie Proulx; Geneviève Martin; Marc Drouin; Daniel J. Nurco; Kevin M. Smith; Frédéric Bolze; Claude P. Gros; Roger Guilard
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	4134 - 4142
a	22.124 ± 0.003 Å
b	11.6623 ± 0.0011 Å
c	30.112 ± 0.005 Å
α	90°
β	110.932 ± 0.011°
γ	90°
Cell volume	7256.7 ± 1.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
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	0.1929
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.2339
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179303 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/00.	4320045.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 {}'	4320045.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320045.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320045.cif
16890	2011-03-29	../uploads/cif-deposit/cod/cif Adding structures of 4320045 via cif-deposit CGI script.	4320045.cif