Synthesis, structure and <i>in vitro</i> biological properties of a new copper(II) complex with 4-{[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]methyl}benzoic acid
Li, Xinhua; Niu, Mengyuan; Wang, Ai; Lu, Liping; Englert, Ulli; Feng, Sisi; Zhang, Lizhen; Yuan, Caixia; Acta Crystallographica Section C 77 (2021) 641–648; doi:10.1107/S2053229621009748

data_2022462
_publ_section_title
;
 Synthesis, structure and <i>in vitro</i> biological properties of a new
 copper(II) complex with
 4-{[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]methyl}benzoic acid
;
_journal_coeditor_code           KY3208
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              641
_journal_page_last               648
_journal_paper_doi               10.1107/S2053229621009748
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Cu Cl2 (C15 H11 N3 O2)2], 1.5C H4 O, 0.5H2 O'
_chemical_formula_moiety
'C30 H22 Cl2 Cu N6 O4, 1.5(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C31.5 H29 Cl2 Cu N6 O6'
_chemical_formula_weight         722.05
_chemical_name_systematic
;Dichloridobis(4-{[3-(pyridin-2-yl-\k<i>N</i>)-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^]methyl}benzoic acid)copper(II) methanol sesquisolvate
hemihydrate
;
_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     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                74.260(2)
_cell_angle_beta                 82.358(2)
_cell_angle_gamma                75.781(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4226(5)
_cell_length_b                   13.4978(8)
_cell_length_c                   15.2060(8)
_cell_measurement_reflns_used    6208
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.95
_cell_volume                     1608.84(16)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.230
_diffrn_reflns_theta_min         2.949
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7757
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                5359
_reflns_number_total             7757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3208sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022462.cif.'
_cod_database_code               2022462
_cod_database_fobs_code          2022462
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.807
_shelx_hkl_checksum              44056
_shelx_res_checksum              16468