Crystallography Open Database

Information card for entry 4077666

Preview

Coordinates	4077666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 B20 Li O4 Sm
Calculated formula	C44 H52 B20 Li O4 Sm
SMILES	[Sm]123456789%10([C]%11%12%13%14[C]%15%16%17(C(C)(C)[c]%181[cH]2[cH]3[c]15cccc[c]4%181)[BH]12%11[BH]34%12[BH]5%11%13[BH]%12%14%15[BH]%13%14%11[BH]%1145[BH]423[BH]2%161[BH]%17%12%13[BH]%14%1142)[C]1234[C]5%11%12(C(C)(C)[c]%136[cH]7[cH]8[c]6%10cccc[c]9%136)[BH]671[BH]182[BH]293[BH]345[BH]459[BH]982[BH]271[BH]1%116[BH]%1234[BH]5921.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Carbon versus Silicon Bridges. Synthesis of a New Versatile Ligand and Its Applications in Organolanthanide Chemistry
Authors of publication	Wang, Shaowu; Yang, Qingchuan; Mak, Thomas C. W.; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	3
Pages of publication	334
a	11.994 ± 0.003 Å
b	13.266 ± 0.004 Å
c	17.716 ± 0.005 Å
α	76.83 ± 0.02°
β	76.13 ± 0.018°
γ	85.856 ± 0.016°
Cell volume	2664.2 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0842
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2073
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178665 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/76.	4077666.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 {}'	4077666.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077666.cif
54660	2012-04-28	cif/ Adding structures of 4077665, 4077666, 4077667, 4077668, 4077669, 4077670, 4077671 via cif-deposit CGI script.	4077666.cif