Crystal structure and Hirshfeld surface analysis of aqua-(1<i>H</i>-imidazole-κ<i>N</i> <sup>3</sup>)[<i>N</i>-(2-oxido-benzyl-idene)threonato-κ<sup>3</sup> <i>O</i>,<i>N</i>,<i>O</i>']zinc(II).
Yoshizawa, Fumishi; Okui, Anna; Nakane, Daisuke; Akitsu, Takashiro; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 332–335; doi:10.1107/S2056989025002385

data_2023450
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 aqua-(1<i>H</i>-imidazole-&#x3ba;<i>N</i>
 <sup>3</sup>)[<i>N</i>-(2-oxido-benzyl-idene)threonato-&#x3ba;<sup>3</sup>
 <i>O</i>,<i>N</i>,<i>O</i>']zinc(II).
;
_journal_coeditor_code           OX2014
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              332
_journal_page_last               335
_journal_paper_doi               10.1107/S2056989025002385
_journal_volume                  81
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Zn (C11 H11 N1 O4) (C3 H4 N2) (H2 O1)]'
_chemical_formula_sum            'C14 H17 N3 O5 Zn'
_chemical_formula_weight         372.67
_chemical_name_systematic
Aqua(1<i>H</i>-imidazole-\k<i>N</i>^3^)[<i>N</i>-(2-oxidobenzylidene)threonato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']zinc(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 123.7870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3835(7)
_cell_length_b                   7.7141(3)
_cell_length_c                   13.3800(5)
_cell_measurement_reflns_used    6515
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      25.0426
_cell_measurement_theta_min      2.9581
_cell_volume                     1576.99(11)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2019)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-AXS D8 QUEST'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.288
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1180 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.143(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                2701
_reflns_number_total             2752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ox2014.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023450.cif.'
_cod_database_code               2023450
_shelx_hkl_checksum              10538
_shelx_res_checksum              73327