Crystallography Open Database

Information card for entry 4315342

Preview

Coordinates	4315342.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Trisadenine copper complex 1
Formula	C146 H182 Cl16 Cu10 N60 O4
Calculated formula	C146 H182 Cl16 Cu10 N60 O4
SMILES	C(CC)n1c2c3c(ncn2)NCc2c(c4c(c(c2C)CNc2c5c(ncn2)n(CCC)c[n]5[Cu]([OH]C)(Cl)(Cl)[n]2c5c(ncnc5NCc5c(c6c(c(c5C)CNc5c7c(ncn5)n(CCC)c[n]7[Cu]578[O]9%10[Cu]%11%12([Cl][Cu]9([Cl][Cu]%10([Cl]5)([Cl]%11)[n]5c9c(ncnc9NC6)n(CCC)c5)([Cl]8)[n]5c6c(ncnc6NCc6c(c(c(c(c6C)CNc6c8c(ncn6)n(CCC)c[n]8[Cu]([OH]C)(Cl)(Cl)[n]6c8c(ncnc8NCc8c(c9c(c(c8C)CNc8c%10c(ncn8)n(CCC)c[n]%10[Cu]8%10%11[O]%13%14[Cu]%15([Cl][Cu]%13([Cl][Cu]%14([Cl]8)([Cl]%15)[n]8c%13c(ncnc%13NC9)n(CCC)c8)([Cl]%11)[n]8c9c(ncnc9NC4)n(CCC)c8)([Cl]%10)[n]3c1)C)C)n(CCC)c6)C)CNc1c3c(ncn1)n(CCC)c[n]%123)C)n(CCC)c5)[Cl]7)C)C)n(CCC)c2)C)C
Title of publication	Decanuclear Copper Framework Supported by a Tripodal Adenine Ligand
Authors of publication	Ashutosh Kumar Mishra; Sandeep Verma
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3691 - 3693
a	24.409 ± 0.004 Å
b	24.269 ± 0.004 Å
c	34.769 ± 0.008 Å
α	90°
β	107.503 ± 0.005°
γ	90°
Cell volume	19643 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1079
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1721
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
179233 (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 4/31/53.	4315342.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315342.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315342.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' ) &	4315342.cif
8497	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315342 via cif-deposit CGI script.	4315342.cif