Synthesis, crystal structure and Hirshfeld surface analysis of (2-amino-1-methylbenzimidazole-κN 3)aquabis(4-oxopent-2-en-2-olato-κ2 O,O′)nickel(II) ethanol monosolvate
Siddikova, Kyzlarkhan; Sardor, Murodov; Tojiboyev, Akmaljon; Kadirova, Zukhra; Ashurov, Jamshid; Daminova, Shahlo; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1186–1189; doi:10.1107/S2056989024008958

data_2023294
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 (2-amino-1-methylbenzimidazole-\kN 3)aquabis(4-oxopent-2-en-2-olato-\k2
 O,O&#x2032;)nickel(II) ethanol monosolvate
;
_journal_coeditor_code           NY2006
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1186
_journal_page_last               1189
_journal_paper_doi               10.1107/S2056989024008958
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ni (C5 H7 O2)2 (C8 H9 N3) (H2 O)], C2 H6 O'
_chemical_formula_moiety         'C18 H25 N3 Ni O5, C2 H6 O'
_chemical_formula_sum            'C20 H31 N3 Ni O6'
_chemical_formula_weight         468.19
_chemical_name_systematic
'(2-Amino-1-methylbenzimidazole-\k<i>N</i>^3^)aquabis(4-oxopent-2-en-2-olato-\k^2^<i>O</i>,<i>O</i>')nickel(II) ethanol monosolvate'
_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     disper
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                72.392(3)
_cell_angle_beta                 64.047(3)
_cell_angle_gamma                75.829(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6348(3)
_cell_length_b                   11.1390(4)
_cell_length_c                   11.7989(3)
_cell_measurement_reflns_used    3401
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      69.5230
_cell_measurement_theta_min      4.1920
_cell_volume                     1187.52(7)
_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
;
olex2.refine 1.5 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku XtaLAB Synergy (Single source at home/near) diffractometer with a
HyPix3000 detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11590
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         4.20
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.330
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0661P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                3361
_reflns_number_total             4502
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ny2006.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023294.cif.'
_cod_database_code               2023294
_shelx_hkl_checksum              74101
_shelx_res_checksum              25251