Crystal structure and Hirshfeld surface analysis of (1H-imidazole-κN 3)[N-(2-oxidobenzylidene)tyrosinato-κ3 O,N,O′]copper(II)
Suzuki, Soma; Akiyama, Yukihito; Nakane, Daisuke; Akitsu, Takashiro; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023004735

data_2022798
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of (1H-imidazole-\kN
 3)[N-(2-oxidobenzylidene)tyrosinato-\k3 O,N,O&#x2032;]copper(II)
;
_journal_coeditor_code           EX2071
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023004735
_journal_volume                  79
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_formula_iupac          '[Cu (C16 H13 N O4) (C3 H4 N2)]'
_chemical_formula_moiety         '[Cu (C16 H13 N O4) (C3 H4 N2)]'
_chemical_formula_sum            'C19 H17 Cu N3 O4'
_chemical_formula_weight         414.89
_chemical_name_systematic
(1<i>H</i>-Imidazole-\k<i>N</i>^3^)[<i>N</i>-(2-oxidobenzylidene)tyrosinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5005(2)
_cell_length_b                   12.1363(5)
_cell_length_c                   26.1470(10)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.3890
_cell_measurement_theta_min      2.8773
_cell_volume                     1745.46(12)
_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>SHELXL2018/3</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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0276P)^2^+0.2834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3501
_reflns_number_total             3571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2071sup1.cif
_cod_data_source_block           I
_cod_database_code               2022798
_shelx_hkl_checksum              46212
_shelx_res_checksum              6688
_cod_database_fobs_code 2022798