Crystal structures of two Co(NCS)~2~ urotropine coordination compounds with different Co coordinations
Krebs, Christoph; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022001037

data_2244030
_publ_section_title
;
 Crystal structures of two Co(NCS)~2~ urotropine coordination compounds
 with different Co coordinations
;
_journal_coeditor_code           TX2047
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022001037
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
;
[Co (N C S)2 (C6 H12 N4)2 (C2 H6 O)2]1.2,
[Co (N C S)2 (C6 H12 N4)2 (H2 O)2]0.8, 1.6C2 H6 O, 4C6 H12 N4
;
_chemical_formula_moiety
'C18 H36 Co N10 O2 S2, C14.8 H29.6 Co N10 O2 S2, 1.6(C2 H6 O), 4(C6 H12 N4)'
_chemical_formula_sum            'C60 H123.2 Co2 N36 O5.6 S4'
_chemical_formula_weight         1684.84
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'Bis(ethanol-\k<i>O</i>)bis(hexamethylenetetramine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)--diaqua-\k<i>^2^O</i>-bis(hexamethylenetetramine-\k<i>N</i>)bis(thiocyanato-\k<i>N</i>)cobalt(II)--ethanol--hexamethylenetetramine (1.2/0.8/1.6/4)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
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CrysAlisPro (Rigaku OD, 2021)
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CrysAlisPro (Rigaku OD, 2021)
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CrysAlisPro (Rigaku OD, 2021)
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DIAMOND (Brandenburg & Putz, 1999)
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Publcif (Westrip, 2010)
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<i>SHELXL2016/6</i> (Sheldrick, 2015b)
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<i>SHELXT2014/5</i> (Sheldrick, 2015a)
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(CrysAlisPro; Rigaku OD, 2021)
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_refine_ls_extinction_coef       0.00080(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
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SHELXL2016/6 (Sheldrick 2015b)
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+1.7899P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            tx2047sup1.cif
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_cod_original_cell_volume        1932.91(7)
_cod_original_formula_sum        'C60 H123.20 Co2 N36 O5.60 S4'
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