Syntheses and crystal structures of the ethanol, acetonitrile and diethyl ether Werner clathrates bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)nickel(II)
Krebs, Christoph; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 78 (2022) 993–998; doi:10.1107/S2056989022008891

data_2244207
_publ_section_title
;
 Syntheses and crystal structures of the ethanol, acetonitrile and diethyl
 ether Werner clathrates
 bis(isothiocyanato-\k<i>N</i>)tetrakis(3-methylpyridine-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           HB8036
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              993
_journal_page_last               998
_journal_paper_doi               10.1107/S2056989022008891
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (N C S )2 (C6 H7 N)4], 2C2 H6 O'
_chemical_formula_moiety         'C26 H28 N6 Ni S2, 2(C2 H6 O)'
_chemical_formula_sum            'C30 H40 N6 Ni O2 S2'
_chemical_formula_weight         639.51
_chemical_name_systematic
;
Bis(isothiocyanato-\k<i>N</i>)tetrakis(3-methylpyridine-\k<i>N</i>)\
nickel(II) ethanol disolvate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
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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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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.381
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/6 (Sheldrick 2015b)
;
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_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+3.9194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0976
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_reflns_threshold_expression     'I > 2\s(I)'
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