Supramolecular hydrogen-bonding patterns in the organic–inorganic hybrid compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)–4-amino-5-chloro-2,6-dimethylpyrimidine–water (1/2/2)
Karthikeyan, Ammasai; Zeller, Matthias; Thomas Muthiah, Packianathan; Acta Crystallographica Section C 72 (2016) 337–340; doi:10.1107/S2053229616004186

data_2020444
_publ_section_title
;
 Supramolecular hydrogen-bonding patterns in the organic--inorganic hybrid
 compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium)
 tetrathiocyanatozinc(II)--4-amino-5-chloro-2,6-dimethylpyrimidine--water
 (1/2/2)
;
_journal_coeditor_code           CU3096
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              337
_journal_page_last               340
_journal_paper_doi               10.1107/S2053229616004186
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'(C6 H9 Cl N3) [Zn (N C S)4], 2C6 H8 Cl N3, 2H2 O'
_chemical_formula_moiety
'2(C6 H9 Cl N3 +),  C4 N4 S4 Zn 2-, 2(C6 H8 Cl N3), 2(H2 O)'
_chemical_formula_sum            'C28 H38 Cl4 N16 O2 S4 Zn'
_chemical_formula_weight         966.15
_chemical_name_systematic
'Bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)--4-amino-5-chloro-2,6-dimethylpyrimidine--water (1/2/2)'
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
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_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
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PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
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SHELXL2013 (Sheldrick, 2015) and
SHELXLE (H\"ubschle <i>et al.</i>,  2011)
;
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;
SHELXS97 (Sheldrick, 2008)
;
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;
(APEX2; Bruker, 2014)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0317P)^2^+7.8231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
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_reflns_threshold_expression     I>2\s(I)
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_cod_depositor_comments          'Adding full bibliography for 2020444.cif.'
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