Crystallography Open Database

Information card for entry 1529311

Preview

Coordinates	1529311.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-2 Pt(II)(PPh3)2-bridged 18-18 directlylinked Ni(II) diporphyrin
Formula	C164.8 H174 Cl12 N8 Ni2 O P2 Pt
Calculated formula	C164.8 H174 Cl12 N8 Ni2 O P2 Pt
SMILES	[Pt]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)c2c3=Cc4n5[Ni]67[n]3c(c2)C(=c2n6c(=C(c3[n]7c(=C(c5cc4c4cc5=C(c6n7[Ni]89n%10c(=C(c%11[n]8c(=C(c7cc6)c6cc(cc(c6)C(C)(C)C)C(C)(C)C)cc%11)c6cc(cc(c6)C(C)(C)C)C(C)(C)C)cc1c%10=Cc4[n]59)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.OC.O
Title of publication	Singly and doubly β-to-β platinum-bridged porphyrin dimers and their reductive eliminations
Authors of publication	Jiang, Hua-Wei; Tanaka, Takayuki; Osuka, Atsuhiro
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	6102
a	64.086 ± 0.014 Å
b	12.967 ± 0.003 Å
c	40.547 ± 0.008 Å
α	90°
β	102.6 ± 0.005°
γ	90°
Cell volume	32883 ± 12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1095
Residual factor for significantly intense reflections	0.0947
Weighted residual factors for significantly intense reflections	0.2538
Weighted residual factors for all reflections included in the refinement	0.271
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1529311.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529311.cif
170988	2015-12-09	cif/ Updating files of 1529308, 1529309, 1529310, 1529311, 1529312 Original log message: Adding full bibliography for 1529308--1529312.cif.	1529311.cif
152644	2015-07-31	cif/ Adding structures of 1529308, 1529309, 1529310, 1529311, 1529312 via cif-deposit CGI script.	1529311.cif