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_2244209
_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], C4 H10 O'
_chemical_formula_moiety         'C26 H28 N6 Ni S2, C4 H10 O'
_chemical_formula_sum            'C30 H38 N6 Ni O S2'
_chemical_formula_weight         621.49
_chemical_name_systematic
;
Bis(isothiocyanato-\k<i>N</i>)tetrakis(3-methylpyridine-\k<i>N</i>)\
nickel(II) diethyl ether monosolvate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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;
Olex2 1.3-ac4
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;
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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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_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_R_equivalents  0.0196
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'light purple'
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.317
_refine_ls_extinction_coef       0.00020(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      1.034
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+1.9652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                6907
_reflns_number_total             6974
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2244209
_shelx_estimated_absorpt_t_min   0.655
_shelx_estimated_absorpt_t_max   0.723
_shelx_hkl_checksum              88344
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