Crystallography Open Database

Information card for entry 8102583

Preview

Coordinates	8102583.cif

Structure parameters

Common name	[μ-13,27-di-<i>tert</i>-butyl-3,6,9,17,20,23-hexaazatri- cyclo [23,3,1,1^11,15^]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato[κ^5^<i>N^3^</i>,<i>N^6^</i>,<i>N^9^</i>,\ <i>O^29^</i>,<i>O^30^</i>:κ^5^<i>N^17^</i>,<i>N^20^</i>,<i>N^23^</i>,\ <i>O^29^</i>,<i>O^30^</i>]bis(thiocyanato-κN)cobalt(II)‒methanol (1:2)
Chemical name	[μ-13,27-di-<i>tert</i>-butyl-3,6,9,17,20,23-hexaazatri- cyclo [23,3,1,1^11,15^]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato[κ^5^<i>N^3^</i>,<i>N^6^</i>,<i>N^9^</i>,\ <i>O^29^</i>,<i>O^30^</i>:κ^5^<i>N^17^</i>,<i>N^20^</i>,<i>N^23^</i>,\ <i>O^29^</i>,<i>O^30^</i>]bis(thiocyanato-κN)cobalt(II)—methanol (1:2)
Formula	C36 H60 Co2 N8 O4 S2
Calculated formula	C36 H60 Co2 N8 O4 S2
Title of publication	Crystal structure of m-13,27-di-tert-butyl-3,6,9,17,20,23-hexaazatricyclo[23,3,1,111,15]triaconta-1(28),11,13,15 (30),25,26-hexaene-29,30-diolato[k5N3,N6,N9,O29,O30:k5N17,N20,N23,O29,O30]bis(thiocyanato-kN)cobalt(II) — methanol (1:2), Co2(C32H52N6O2)(NCS)2 · 2CH3OH
Authors of publication	Ying-Yin Jiang; Dao-Cheng Xia; Jian-Fang Ma
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	1
Pages of publication	49
a	8.458 ± 0.0017 Å
b	10.448 ± 0.002 Å
c	12.553 ± 0.003 Å
α	77.44 ± 0.03°
β	79.73 ± 0.03°
γ	82.19 ± 0.03°
Cell volume	1059.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0685
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200426 (current)	2017-09-11	cif/8/10/ Marking attached hydrogen atoms in entries 8101584, 8102015, 8102265, 8102379, 8102583, 8102586, 8103218, 8103976, 8104172.	8102583.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102583.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102583.cif
13322	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102583 via cif-deposit CGI script.	8102583.cif