Crystallography Open Database

Information card for entry 7009135

Preview

Coordinates	7009135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H32 Cl2 Mn N12 O18
Calculated formula	C16 H36 Cl2 Mn N12 O26
SMILES	[O-]Cl(=O)(=O)=O.O.c1(=O)[nH]ccc(n1)N.[Mn]([O]=c1[nH]ccc(n1)N)([O]=c1[nH]ccc(n1)N)([OH2])([OH2])([OH2])[OH2].[O-]Cl(=O)(=O)=O.O.c1(=O)[nH]ccc(n1)N
Title of publication	New supramolecular complexes of manganese(II) and cobalt(II) with nucleic bases. Crystal structures of [M(H2O)6(1-Mecyt)6][ClO4]2·H2O, [Co(1-Mecyt)4][ClO4]2 and [M(H2O)4(cyt)2][ClO4]2·2cyt·2H2O [M = CoII or MnII; cyt = cytosine; 1-Mecyt = 1-methylcytosine]
Authors of publication	De Munno, Giovanni; Medaglia, Marcella; Armentano, Donatella; Anastassopoulou, Jane; Theophanides, Theophilos
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	10
Pages of publication	1625
a	6.829 ± 0.005 Å
b	9.997 ± 0.004 Å
c	12.911 ± 0.005 Å
α	71.65 ± 0.03°
β	87.33 ± 0.05°
γ	72.19 ± 0.05°
Cell volume	795.3 ± 0.8 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	6.87
Residual factor for significantly intense reflections	6.86
Weighted residual factors for all reflections	9.18
Weighted residual factors for significantly intense reflections	9.17
Goodness-of-fit parameter for significantly intense reflections	1.91
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
179795 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/91.	7009135.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7009135.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7009135.cif
120435	2014-07-15	cif/ (saulius@koala.ibt.lt) Restoring full bibliographies for the 310 COD entries with recently added DOIs (DOIs were generated automatically from the source file names). Mnay (most? all?) of these entries will probably be duplicates of later added ones, so this needs to be checked extra.	7009135.cif
120433	2014-07-15	cif/ (saulius@koala.ibt.lt) Correcting bibliographies and inserting DOIs for 310 COD entries that had bibliographies wrong, apparently because of the bug in the COD depositions system of the time when they were deposited (the bug is fixed since then; the buggy deposition system would take bibliographies from the previous deposited entry if the bibliography for a new entry wa missing). The DOIs for these entries were restored by synthesising them from the source file names.	7009135.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009135.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009135.cif