Synthesis, crystal structure and Hirshfeld surface analysis of a new copper(II) complex based on diethyl 2,2′-(4H-1,2,4-triazole-3,5-diyl)diacetate
Vynohradov, Oleksandr S.; Vashchenko, Oleksandr V.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Raspertova, Ilona V.; Lampeka, Rostyslav D.; Stoica, Alexandru-Constantin; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 976–980; doi:10.1107/S2056989024008259

data_2023245
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of a new
 copper(II) complex based on diethyl
 2,2&#x2032;-(4H-1,2,4-triazole-3,5-diyl)diacetate
;
_journal_coeditor_code           OI2010
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              976
_journal_page_last               980
_journal_paper_doi               10.1107/S2056989024008259
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 (C6 H5 N3 O4)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C12 H18 Cu2 N6 O12, 2(H2 O)'
_chemical_formula_sum            'C12 H22 Cu2 N6 O14'
_chemical_formula_weight         601.44
_chemical_name_systematic
;
Bis[\m-2,2'-(4<i>H</i>-1,2,4-triazole-3,5-diyl)diacetato]bis[diaquacopper(II)]
dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.035(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5176(13)
_cell_length_b                   9.4854(19)
_cell_length_c                   15.967(2)
_cell_measurement_reflns_used    833
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.2740
_cell_measurement_theta_min      2.4760
_cell_volume                     985.7(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)
;
_computing_data_collection
'CrysAlisPro system (CCD 38.41 (release 15-09-2015))'
_computing_data_reduction
;
CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2569
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.175
_diffrn_reflns_theta_min         2.498
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.49754
_exptl_absorpt_correction_T_min  0.48774
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            'clear intense green'
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_exptl_crystal_size_rad          0.219
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2569
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                1969
_reflns_number_total             2569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oi2010.cif
_cod_data_source_block           I
_cod_database_code               2023245
_shelx_estimated_absorpt_t_min   0.366
_shelx_estimated_absorpt_t_max   0.524
_shelx_hkl_checksum              2037
_shelx_res_checksum              78928