Crystal structure and Hirshfeld-surface analysis of di-aqua-bis-(5-methyl-1<i>H</i>-1,2,4-triazole-3-carboxyl-ato)copper(II).
Petrenko, Yuliia P.; Vynohradov, Oleksandr S.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Raspertova, Ilona V.; Shova, Sergiu; Lampeka, Rostyslav D.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 54–57; doi:10.1107/S2056989023010770

data_2022992
_publ_section_title
;
 Crystal structure and Hirshfeld-surface analysis of
 di-aqua-bis-(5-methyl-1<i>H</i>-1,2,4-triazole-3-carboxyl-ato)copper(II).
;
_journal_coeditor_code           PK2702
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              54
_journal_page_last               57
_journal_paper_doi               10.1107/S2056989023010770
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu (C4 H4 N3 O2)2 (H2 O1)2]'
_chemical_formula_moiety         'C8 H12 Cu N6 O6'
_chemical_formula_sum            'C8 H12 Cu N6 O6'
_chemical_formula_weight         351.78
_chemical_name_systematic
;
Diaquabis(5-methyl-1<i>H</i>-1,2,4-triazole-3-carboxylato)copper(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                79.267(7)
_cell_angle_beta                 83.193(6)
_cell_angle_gamma                64.076(8)
_cell_formula_units_Z            1
_cell_length_a                   6.8465(4)
_cell_length_b                   7.1097(7)
_cell_length_c                   7.2090(5)
_cell_measurement_reflns_used    1444
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.8870
_cell_measurement_theta_min      2.8700
_cell_volume                     309.80(5)
_computing_cell_refinement
;
<i>CrysAlisPro</i> (Agilent, 2012)
;
_computing_data_collection
;
<i>CrysAlisPro</i> (Agilent, 2012)
;
_computing_data_reduction
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<i>CrysAlisPro</i> (Agilent, 2012)
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_computing_molecular_graphics
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2216
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.970
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Agilent, 2012)
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_description       prism
_exptl_crystal_F_000             179
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0239P)^2^+0.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                1381
_reflns_number_total             1397
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2702sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022992.cif.'
_cod_database_code               2022992
_cod_database_fobs_code          2022992
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.840
_shelx_hkl_checksum              45713
_shelx_res_checksum              46984