Crystallography Open Database

Information card for entry 4073052

Preview

Coordinates	4073052.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H84 Lu N2 O3 Si
Calculated formula	C47 H84 Lu N2 O3 Si
SMILES	C1[N]23Cc4cc(cc(c4O[Lu]3(C[Si](C)(C)C)([N](CC2)(CC)CC)(Oc2c1cc(cc2C(C)(C)C)C(C)(C)C)[O]1CCCC1)C(C)(C)C)C(C)(C)C.C(CCC)CC
Title of publication	Achiral Lanthanide Alkyl Complexes Bearing N,O Multidentate Ligands. Synthesis and Catalysis of Highly Heteroselective Ring-Opening Polymerization ofrac-Lactide
Authors of publication	Liu, Xinli; Shang, Xiaomin; Tang, Tao; Hu, Ninghai; Pei, Fengkui; Cui, Dongmei; Chen, Xuesi; Jing, Xiabin
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	10
Pages of publication	2747
a	11.5036 ± 0.0007 Å
b	12.0931 ± 0.0007 Å
c	19.0909 ± 0.0012 Å
α	79.711 ± 0.001°
β	79.367 ± 0.001°
γ	74.023 ± 0.001°
Cell volume	2486.3 ± 0.3 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	0.0389
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
270074 (current)	2021-10-24	cif/4 Fixing Z values and formulae	4073052.cif
178619	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 4/07/30.	4073052.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4073052.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4073052.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4073052.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4073052.cif
46137	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4073050, 4073051, 4073052, 4073053, 4073054, 4073055 via cif-deposit CGI script.	4073052.cif