Crystallography Open Database

Information card for entry 4316369

Preview

Coordinates	4316369.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H96 F24 N16 P4 Pd4
Calculated formula	C132 H96 F24 N16 P4 Pd4
SMILES	c1(c2c(n3[n]1[Pd]1(n4[n](c(c(c4c4ccccc4)Cc4c5ccccc5c(Cc5c(n6[n](c5c5ccccc5)[Pd]5(n7c(c(c([n]7[Pd]76[n]6ccccc6c6[n]7cccc6)c6ccccc6)Cc6c7c(c(C2)c2ccccc62)cccc7)c2ccccc2)[n]2ccccc2c2[n]5cccc2)c2ccccc2)c2c4cccc2)c2ccccc2)[Pd]23[n]3ccccc3c3[n]2cccc3)[n]2ccccc2c2[n]1cccc2)c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Self-Assembly and Host-Guest Interaction of Metallomacrocycles Using Fluorescent Dipyrazole Linker with Dimetallic Clips
Authors of publication	Guo-Hong Ning; Liao-Yuan Yao; Li-Xia Liu; Ting-Zheng Xie; Yi-Zhi Li; Yu Qin; Yuan-Jiang Pan; Shu-Yan Yu
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	7783 - 7792
a	44.0262 ± 0.001 Å
b	22.4503 ± 0.0005 Å
c	71.5704 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	70740 ± 3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179243 (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 4/31/63.	4316369.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316369.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316369.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' ) &	4316369.cif
9565	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316369 via cif-deposit CGI script.	4316369.cif