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

data_2022395
_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          '[Cu Br (C8 H7 N7)2 (H2 O1)] Br, 3H2 O1'
_chemical_formula_moiety         'C16 H22 Br2 Cu N14 O4'
_chemical_formula_sum            'C16 H22 Br2 Cu N14 O4'
_chemical_formula_weight         697.83
_chemical_name_systematic
'Aquabromidobis[4-methyl-7-(pyrazin-2-yl)-3<i>H</i>-[1,2,4]triazolo[3,2-<i>c</i>][1,2,4]triazole]copper(II) bromide trihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
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_cell_angle_beta                 92.44(3)
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_cell_length_c                   27.406(6)
_cell_measurement_reflns_used    320
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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
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
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WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.962
_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_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0514
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_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       prismatic
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_refine_diff_density_max         0.602
_refine_diff_density_min         -0.858
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.502(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
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_refine_ls_number_reflns         4870
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_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+2.1083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                4563
_reflns_number_total             4870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3062sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2022395
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.497
_shelx_hkl_checksum              4487
_shelx_res_checksum              54932
_cod_database_fobs_code 2022395