Crystallography Open Database

Information card for entry 4319197

4319196 << 4319197 >> 4319198

Preview

Coordinates	4319197.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	98324a
Formula	C25 H54 Cl Ir N12 O4 P4
Calculated formula	C25 H54 Cl Ir N12 O4 P4
SMILES	[Ir](C#[O])([P]12CN3CN(C2)CN(C1)C3)([P]12CN3CN(C2)CN(C1)C3)([P]12CN3CN(C2)CN(C1)C3)[P]12CN3CN(C2)CN(C1)C3.[Cl-].O.O.O
Title of publication	Synthesis and Characterization of Iridium 1,3,5-Triaza-7-phosphaadamantane (PTA) Complexes. X-ray Crystal and Molecular Structures of [Ir(PTA)4(CO)]Cl and [Ir(PTAH)3(PTAH2)(H)2]Cl6
Authors of publication	Don A. Krogstad; Jason A. Halfen; Tracy J. Terry; Victor G. Young
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	463 - 471
a	20.3619 ± 0.0004 Å
b	14.0345 ± 0.0003 Å
c	24.1575 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6903.5 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for all reflections	0.0605
Weighted residual factors for significantly intense reflections	0.0574
Goodness-of-fit parameter for all reflections	1.02
Goodness-of-fit parameter for significantly intense reflections	1.103
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
179271 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91.	4319197.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4319197.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319197.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319197.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319197.cif
15929	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319197 via cif-deposit CGI script.	4319197.cif