Hydrazylpyridine salicylaldehyde-copper(II)-1,10-phenanthroline complexes as potential anticancer agents: synthesis, characterization and anticancer evaluation
Chen, Yating; Ke, zhilin; Yuan, Lingyu; Liang, Meixiang; Zhang, Shuhua; Dalton Transactions  (2023) –; doi:10.1039/D3DT01750H

data_7713671
_publ_section_title
;
 Hydrazylpyridine salicylaldehyde-copper(II)-1,10-phenanthroline complexes
 as potential anticancer agents: synthesis, characterization and
 anticancer evaluation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01750H
_journal_year                    2023
_chemical_formula_moiety         'C38 H28 Br2 Cu N8 O4'
_chemical_formula_sum            'C38 H28 Br2 Cu N8 O4'
_chemical_formula_weight         884.04
_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     iterative
_audit_creation_date             2022-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-18 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.312(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4524(5)
_cell_length_b                   10.6152(4)
_cell_length_c                   25.0931(8)
_cell_measurement_reflns_used    13822
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      60.0440
_cell_measurement_theta_min      2.9230
_cell_volume                     3513.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     34.00  69.00   0.50    1.00    --   76.57 -38.00-180.00   70
  2  \w     51.00  79.00   0.50    1.00    --   76.57 -60.00  -5.00   56
  3  \w     87.00 113.00   0.50    1.00    --   76.57  60.00 134.00   52
  4  \w    118.00 148.00   0.50    1.00    --   76.57 125.00 -30.00   60
  5  \w    -18.00  69.00   0.50    0.22    --   -0.78  60.00 134.00  174
  6  \w    -76.00 -51.00   0.50    1.00    --  -78.14  60.00 134.00   50
  7  \w    -70.00  -2.00   0.50    1.00    --  -78.14  38.00 -30.00  136
  8  \w      0.00  39.00   0.50    0.22    --   -0.78 -99.00-120.00   78
  9  \w    -64.00 -37.00   0.50    0.22    --   -0.78 -60.00  -5.00   54
 10  \w   -130.00 -92.00   0.50    1.00    --  -78.14 -60.00  -5.00   76
 11  \w   -152.00 -88.00   0.50    1.00    --  -78.14 -99.00 -90.00  128
 12  \w   -150.00 -79.00   0.50    1.00    --  -78.14-125.00-120.00  142
 13  \w   -152.00 -87.00   0.50    1.00    --  -78.14-125.00 -60.00  130
 14  \w   -137.00 -88.00   0.50    1.00    --  -78.14 -99.00 -30.00   98
 15  \w   -149.00 -88.00   0.50    1.00    --  -78.14 -99.00   0.00  122
 16  \w   -146.00 -88.00   0.50    1.00    --  -78.14 -99.00  60.00  116
 17  \w   -143.00 -92.00   0.50    1.00    --  -78.14 -99.00 120.00  102
 18  \w   -147.00-121.00   0.50    1.00    --  -78.14 -99.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0294012000
_diffrn_orient_matrix_UB_12      -0.0378241000
_diffrn_orient_matrix_UB_13      -0.0516151000
_diffrn_orient_matrix_UB_21      -0.0657653000
_diffrn_orient_matrix_UB_22      -0.0805865000
_diffrn_orient_matrix_UB_23      0.0153054000
_diffrn_orient_matrix_UB_31      -0.0715880000
_diffrn_orient_matrix_UB_32      0.0893188000
_diffrn_orient_matrix_UB_33      -0.0079890000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26886
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.286
_diffrn_reflns_theta_min         2.913
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    5.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       block
_exptl_crystal_F_000             1772
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0368P)^2^+3.7714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6894
_reflns_number_total             7781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01750h2.cif
_cod_data_source_block           4_auto
_cod_database_code               7713671
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N O Cu '
_diffrn_oxdiff_digest_frames
;
0109eeb6e9f33095492bbe2904e19e71af016966fd8
;
_diffrn_oxdiff_digest_hkl
;
019f325c6bed778ed94bf8a961c2539e95d7de
;
_reflns_odcompleteness_completeness 98.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3a), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C15(H15),
 C16(H16), C17(H17), C20(H20), C22(H22), C23(H23), C24(H24), C30(H30), C31(H31),
  C32(H32), C35(H35), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C26(H26a,H26b,H26c)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              92701
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.885
_oxdiff_exptl_absorpt_empirical_full_min 0.563