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_1569473
_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         'C16 H10 Cl2 Cu N2 O'
_chemical_formula_sum            'C16 H10 Cl2 Cu N2 O'
_chemical_formula_weight         380.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-04-22
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.238(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3656(10)
_cell_length_b                   14.9057(8)
_cell_length_c                   6.8654(4)
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.4479
_cell_measurement_theta_min      2.9610
_cell_volume                     1470.07(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -89.00  -57.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2108 -178.0000 -180.0000 32

  2 omega  -86.00  -53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2108 -178.0000  -90.0000 33

  3 omega   35.00   63.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  -30.0000 28

  4 omega  -50.00   87.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -19.0000   60.0000 137

  5 omega  -93.00  -19.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2108  -77.0000 -180.0000 74
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0473339000
_diffrn_orient_matrix_UB_12      0.0108168000
_diffrn_orient_matrix_UB_13      0.0173147000
_diffrn_orient_matrix_UB_21      -0.0140622000
_diffrn_orient_matrix_UB_22      -0.0351251000
_diffrn_orient_matrix_UB_23      -0.0633090000
_diffrn_orient_matrix_UB_31      -0.0005788000
_diffrn_orient_matrix_UB_32      -0.0302208000
_diffrn_orient_matrix_UB_33      0.0797993000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6906
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                1898
_reflns_number_total             2581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C1.cif
_cod_data_source_block           0922-yf-jm-i1310
_cod_database_code               1569473
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00C(H00C), C00E(H00E), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M)
;
_olex2_submission_special_instructions 'No special instructions were received'