Anticancer Activity and Mode of Action of Cu(II), Zn(II), and Mn(II) Complexes with 5-Chloro-2-<i>N</i>-(2-quinolylmethylene)aminophenol.
Gai, Shuangshuang; He, Liqin; He, Mingxian; Zhong, Xuwei; Jiang, Caiyun; Qin, Yiming; Jiang, Ming; Molecules (Basel, Switzerland) 28 (2023) 4876–; doi:10.3390/molecules28124876

data_1569474
_publ_section_title
;
 Anticancer Activity and Mode of Action of Cu(II), Zn(II), and Mn(II)
 Complexes with 5-Chloro-2-<i>N</i>-(2-quinolylmethylene)aminophenol.
;
_journal_issue                   12
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              4876
_journal_paper_doi               10.3390/molecules28124876
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C21 H15 Cl2 N3 O Zn'
_chemical_formula_sum            'C21 H15 Cl2 N3 O Zn'
_chemical_formula_weight         461.63
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                79.41(5)
_cell_angle_beta                 64.70(6)
_cell_angle_gamma                87.98(4)
_cell_formula_units_Z            2
_cell_length_a                   9.607(5)
_cell_length_b                   10.533(6)
_cell_length_c                   11.070(7)
_cell_measurement_reflns_used    3352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.21
_cell_measurement_theta_min      0.19
_cell_volume                     994.3(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7331
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7715
_exptl_absorpt_correction_T_min  0.7309
_exptl_crystal_colour            'dull dark brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1336P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2492
_reflns_number_gt                2072
_reflns_number_total             3451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C2.cif
_cod_data_source_block           ov_1124-yf-jm-ii06
_cod_original_cell_volume        994.3(10)
_cod_database_code               1569474
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'