Stabilization of an elusive tautomer by metal coordination
Parisi, Emmanuele; Centore, Roberto; Acta Crystallographica Section C 77 (2021) –; doi:10.1107/S2053229621006203

data_2022396
_publ_section_title
;
 Stabilization of an elusive tautomer by metal coordination
;
_journal_coeditor_code           JX3062
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229621006203
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Zn Br2 (C8 H7 N7)2], H2 O'
_chemical_formula_moiety         'C16 H16 Br2 N14 O Zn'
_chemical_formula_sum            'C16 H16 Br2 N14 O Zn'
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'Dibromido[4-methyl-7-(pyrazin-2-yl)-2<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole][4-methyl-7-(pyrazin-2-yl)-3<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole]zinc(II) monohydrate'
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)
;
_computing_data_collection
;
<i>COLLECT</i> (Nonius, 1999)
;
_computing_data_reduction
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EvalCCD (Duisenberg <i>et al.</i>, 2003)
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_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2020)
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WinGX (Farrugia, 2012)
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_computing_structure_refinement
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SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_source         'normal-focus sealed tube'
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_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
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_refine_diff_density_min         -0.739
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_refine_ls_number_reflns         5090
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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^)+(0.0621P)^2^+1.6216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3636
_reflns_number_total             5090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3062sup1.cif
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_cod_original_cell_volume        1138.1(5)
_cod_database_code               2022396
_shelx_estimated_absorpt_t_min   0.259
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_shelx_hkl_checksum              54011
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