Synthesis, crystal structure and Hirshfeld surface analysis of bis(acetylacetonato-κ2 O,O′)(2-amino-1-methyl-1H-benzimidazole-κN 3)copper(II)
Siddikova, Kyzlarkhan; Ziyatov, Daminbek; Tojiboev, Akmaljon; Ashurov, Jamshid; Kadirova, Zukhra; Daminova, Shahlo; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024011538

data_2023325
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 bis(acetylacetonato-\k2
 O,O&#x2032;)(2-amino-1-methyl-1H-benzimidazole-\kN 3)copper(II)
;
_journal_coeditor_code           TX2089
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024011538
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Cu (C5 H7 O2)2 (C8 H9 N3)]'
_chemical_formula_moiety         'C18 H23 Cu N3 O4'
_chemical_formula_sum            'C18 H23 Cu N3 O4'
_chemical_formula_weight         408.93
_chemical_name_systematic
;
Bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(2-amino-1-methyl-1<i>H</i>-\
benzimidazole-\k<i>N</i>^3^)copper(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0322(2)
_cell_length_b                   13.9740(3)
_cell_length_c                   16.0004(4)
_cell_measurement_reflns_used    5665
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      69.4840
_cell_measurement_theta_min      2.7680
_cell_volume                     2019.51(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 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> 1.5 (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19729
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.49
_diffrn_reflns_theta_min         4.200
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             846.676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.2695
_refine_diff_density_min         -0.3345
_refine_ls_extinction_coef       0.00034(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016/6 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.0436
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0436
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0585P)^2^+0.4360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                1693
_reflns_number_total             2050
_reflns_threshold_expression     I>=2\s(I)
_cod_data_source_file            tx2089.cif
_cod_data_source_block           I
_cod_database_code               2023325
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.750
_shelx_hkl_checksum              46475
_shelx_res_checksum              80351