Crystallography Open Database

Information card for entry 7032221

Preview

Coordinates	7032221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C240 H204 F72 N48 P12 Pd12
Calculated formula	C240 H204 F72 N48 P12 Pd12
SMILES	c1ccc2c3[n]1[Pd]1([n]4cccc(c34)cc2)[n]2c(c3c(C)n2[Pd]2([n]4cccc5ccc6c([n]2ccc6)c45)[n]2c(c(c(C)n12)Cc1cc2Cc4c(C)n5[n]([Pd]6([n]7cccc8ccc9ccc[n]6c9c78)n6c(c(Cc7cc8Cc9c(n%10[n]([Pd]%11([n]%12cccc%13ccc%14ccc[n]%11c%14c%12%13)n%11[n]([Pd]%12%10[n]%10cccc%13c%10c%10[n]%12cccc%10cc%13)c(c(c%11C)Cc%10cc(cc(Cc%11c(C)n%12[n]([Pd]%13([n]%14c%15c%16[n]%13cccc%16ccc%15ccc%14)n%13c(c(Cc%14cc(cc(C3)c%14)Cc3c(n%14[n]([Pd]%15([n]%16cccc%17ccc%18ccc[n]%15c%18c%16%17)n%15[n]([Pd]%16%14[n]%14cccc%17ccc%18ccc[n]%16c%18c%14%17)c(c(c%15C)Cc(c1)c2)C)c3C)C)c(C)[n]%13[Pd]1%12[n]2cccc3ccc%12ccc[n]1c%12c23)C)c%11C)c%10)Cc1c(C)n2[n](c1C)[Pd]1([n]3cccc%10ccc%12ccc[n]1c%12c3%10)n1c(c(c(C)[n]1[Pd]12[n]2cccc3ccc%10ccc[n]1c%10c23)Cc(c8)c7)C)C)c9C)C)c(C)[n]6[Pd]15[n]2cccc3ccc5ccc[n]1c5c23)C)c4C)C)C.[F-][P](F)(F)(F)(F)F.[F-][P](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-].[P](F)(F)(F)(F)(F)[F-].[F-][P](F)(F)(F)(F)F.[F-][P](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-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Self-assembly of tri-pyrazolate linked cages with di-palladium coordination motifs.
Authors of publication	Jiang, Xuan-Feng; Deng, Wei; Jin, Rui; Qin, Lin; Yu, Shu-Yan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	42
Pages of publication	16015 - 16024
a	21.424 ± 0.004 Å
b	21.647 ± 0.004 Å
c	23.509 ± 0.005 Å
α	67.45 ± 0.03°
β	68.36 ± 0.03°
γ	86.25 ± 0.03°
Cell volume	9323 ± 4 Å³
Cell temperature	393 ± 2 K
Ambient diffraction temperature	393 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.154
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.173
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
180028 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/22.	7032221.cif
126491	2014-11-06	cif/ Updating files of 7032219, 7032220, 7032221, 7032222, 7032223 Original log message: Adding full bibliography for 7032219--7032223.cif.	7032221.cif
122703	2014-09-02	cif/ Adding structures of 7032219, 7032220, 7032221, 7032222, 7032223 via cif-deposit CGI script.	7032221.cif