Crystallography Open Database

Information card for entry 4063212

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Coordinates	4063212.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{(C5Me5)Ir}2B4H8
Formula	C20 H38 B4 Ir2
Calculated formula	C20 H38 B4 Ir2
SMILES	[Ir]123456789([H][Ir]%10%11%12%13%141([BH]12[H][BH]231[BH]14([H]2)[BH]5%10[H]1)[c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
Title of publication	Utilization of Transition-Metal Properties To Control Polyborane Formation. Synthesis of the arachno-Diiridahexaborane(12) 2,5-{CpIrH}2B4H8 and Its Conversion to the nido-Diiridahexaborane(10) 1,2-{CpIr}2(-H)B4H7 (Cp* =5-C5Me5)
Authors of publication	Xinjian Lei; Maoyu Shang; Thomas P. Fehlner
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Pages of publication	118 - 120
a	8.3011 ± 0.0014 Å
b	19.742 ± 0.003 Å
c	14.552 ± 0.003 Å
α	90°
β	93.448 ± 0.015°
γ	90°
Cell volume	2380.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0551
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
178527 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/32.	4063212.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4063212.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4063212.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063212.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.	4063212.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.	4063212.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4063212.cif
21	2008-01-26	Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax.	4063212.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4063212.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.	4063212.cif
5	2008-01-03	Adding 507 CIF files deposited into COD today, on 2008.01.03.	4063212.cif