Crystallography Open Database

Information card for entry 4319660

4319659 << 4319660 >> 4319661

Preview

Coordinates	4319660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H182 I2 N12 Rh2
Calculated formula	C144 H182 I2 N12 Rh2
SMILES	C1=c2n3c(=C(c4c(c(c5=Cc6n7c(c(c6CCCCCC)C)C(=c6[n]([Rh]37(I)([n]45)[N]#Cc3cnc(cc3)c3ncc(C#[N][Rh]457(I)[n]8c9C=c%10n7c(=C(c7[n]5c(=Cc5c(c(c(C(=c8c(c9CCCCCC)C)c8ccccc8)n45)C)CCCCCC)c(c7C)CCCCCC)c4ccccc4)c(c%10CCCCCC)C)cc3)c1c(c6C)CCCCCC)c1ccccc1)CCCCCC)C)c1ccccc1)c(c2CCCCCC)C.C1CCCCC1.C1CCCCC1
Title of publication	Rh(III) Porphyrins as Building Blocks for Porphyrin Coordination Arrays: From Dimers to Heterometallic Undecamers
Authors of publication	James E. Redman; Neil Feeder; Simon J. Teat; Jeremy K. M. Sanders
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2486 - 2499
a	14.4222 ± 0.001 Å
b	14.6677 ± 0.001 Å
c	16.5079 ± 0.0011 Å
α	93.492 ± 0.002°
β	110.978 ± 0.002°
γ	93.249 ± 0.002°
Cell volume	3243 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.6923 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179276 (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 4/31/96.	4319660.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319660.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319660.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' ) &	4319660.cif
16461	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319660 via cif-deposit CGI script.	4319660.cif