Crystallography Open Database

Information card for entry 2010381

2010380 << 2010381 >> 2010382

Preview

Coordinates	2010381.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	31-phenyl-13,16,19,22,25-pentoxa-2,6,31-diazaphosphatetracyclo [24,4,0,1^2,6^,0^7,12^]hentriaconta-1(26),7,9,11,27,29-hexene-31-sulfide
Formula	C29 H35 N2 O5 P S
Calculated formula	C32 N2 O6 P S
Title of publication	A Macrobicyclic Thiophosphonamide Polyether Ligand
Authors of publication	Van Oostenryck, Luc; Tinant, Bernard; Declercq, Jean-Paul; Dutasta, Jean-Pierre
Journal of publication	Acta Crystallographica, Section C: Crystal Structure Communications
Year of publication	1995
Journal volume	51
Journal issue	1
Pages of publication	80 - 84
a	16.791 ± 0.012 Å
b	15.927 ± 0.011 Å
c	10.922 ± 0.006 Å
α	90°
β	100.31 ± 0.05°
γ	90°
Cell volume	2874 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections	0.1607
Weighted residual factors for significantly intense reflections	0.1511
Goodness-of-fit parameter for all reflections	1.063
Goodness-of-fit parameter for significantly intense reflections	1.19
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MolybdenumKα
Duplicate of	2003170
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269317 (current)	2021-09-27	cif/2/ Marked entry 2010381 as a duplicate of entry 2003170.	2010381.cif
269316	2021-09-27	cif/2/ Added additional information to entries 2003169, 2003170, 2010380, 2010381 after consulting the original publication and the supplementary material.	2010381.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2010381.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2010381.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2010381.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2010381.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2010381.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2010381.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2010381.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2010381.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2010381.cif