Synthesis, crystal structure and Hirshfeld surface analysis of a propyl 4-{[1-(2-methyl-4-nitro-phen-yl)-1<i>H</i>-1,2,3-triazol-4-yl]meth-oxy}benzoate copper(II) chloride complex.
Hakimov, Muminjon; Ortikov, Ilkhomjon; Sattarov, Tulkinjon; Tashkhodjaev, Bakhodir; Tojiboev, Akmaljon; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 271–274; doi:10.1107/S2056989025001732

data_2312829
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of a propyl
 4-{[1-(2-methyl-4-nitro-phen-yl)-1<i>H</i>-1,2,3-triazol-4-yl]meth-oxy}benzoate
 copper(II) chloride complex.
;
_journal_coeditor_code           EJ2010
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              271
_journal_page_last               274
_journal_paper_doi               10.1107/S2056989025001732
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Cu Cl2 (C20 H20 N4 O5)2]'
_chemical_formula_moiety         'C40 H40 Cl2 Cu N8 O10'
_chemical_formula_sum            'C40 H40 Cl2 Cu N8 O10'
_chemical_formula_weight         927.24
_chemical_name_systematic
;Dichloridobis(propyl
4-{[1-(2-methyl-4-nitrophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}benzoate)copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.984(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8765(4)
_cell_length_b                   16.2381(3)
_cell_length_c                   8.0187(2)
_cell_measurement_reflns_used    6038
_cell_measurement_temperature    295
_cell_measurement_theta_max      71.1880
_cell_measurement_theta_min      2.8070
_cell_volume                     2064.45(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 1.5-alpha (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.5-alpha (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11763
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.457
_diffrn_reflns_theta_min         2.787
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       prism
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.728
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0806P)^2^+2.7811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                3315
_reflns_number_total             3975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ej2010.cif
_cod_data_source_block           I
_cod_database_code               2312829
_shelx_estimated_absorpt_t_min   0.432
_shelx_estimated_absorpt_t_max   0.787
_shelx_hkl_checksum              74391
_shelx_res_checksum              96543