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_7713673
_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         'C36 H22 Cl2 Cu N10 O6'
_chemical_formula_sum            'C36 H22 Cl2 Cu N10 O6'
_chemical_formula_weight         825.08
_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
_atom_sites_solution_secondary   difmap
_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                90.00
_cell_angle_beta                 104.9810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6784(3)
_cell_length_b                   15.0262(2)
_cell_length_c                   11.98410(10)
_cell_measurement_reflns_used    11110
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      60.0100
_cell_measurement_theta_min      2.1250
_cell_volume                     3249.20(7)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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    124.00 149.00   0.50    0.16    --   76.57 125.00  90.00   50
  2  \w      8.00  67.00   0.50    0.16    --   76.57 -38.00 120.00  118
  3  \w     21.00  95.00   0.50    0.16    --   76.57-125.00 120.00  148
  4  \w     59.00  99.00   0.50    0.16    --   76.57-125.00  90.00   80
  5  \w      7.00  40.00   0.50    0.05    --   -0.78  64.00-104.00   66
  6  \w    -42.00  18.00   0.50    0.05    --   -0.78 -64.00 119.00  120
  7  \w    -73.00 -45.00   0.50    0.05    --   -0.78 -64.00 119.00   56
  8  \w   -148.00 -55.00   0.50    0.16    --  -78.14 -64.00 119.00  186
  9  \w   -101.00 -11.00   0.50    0.16    --  -78.14  64.00-104.00  180
 10  \w   -146.00 -89.00   0.50    0.16    --  -78.14 -99.00-120.00  114
 11  \w   -143.00-117.00   0.50    0.16    --  -78.14 -99.00-180.00   52
 12  \w   -151.00 -83.00   0.50    0.16    --  -78.14-125.00 -90.00  136
 13  \w   -150.00 -88.00   0.50    0.16    --  -78.14 -99.00  90.00  124
 14  \w     -8.00  38.00   0.50    0.05    --   -0.78 -99.00 -30.00   92
;
_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      0.0092666000
_diffrn_orient_matrix_UB_12      0.0658716000
_diffrn_orient_matrix_UB_13      -0.0703467000
_diffrn_orient_matrix_UB_21      -0.0736427000
_diffrn_orient_matrix_UB_22      0.0083104000
_diffrn_orient_matrix_UB_23      -0.0392225000
_diffrn_orient_matrix_UB_31      -0.0000286000
_diffrn_orient_matrix_UB_32      0.0594400000
_diffrn_orient_matrix_UB_33      0.0831176000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34050
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22218
_diffrn_reflns_theta_full        60.14
_diffrn_reflns_theta_max         60.14
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    4.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52069
_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            black
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0345P)^2^+3.9916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                6514
_reflns_number_total             7231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01750h2.cif
_cod_data_source_block           181_auto
_cod_database_code               7713673
_chemical_oxdiff_formula         'Cu C N O'
_diffrn_oxdiff_digest_frames
;
01e7c4d013f7810ed5f137fad8c6dc301c015221f45
;
_diffrn_oxdiff_digest_hkl
;
01972f19b9d91c2d1a5f2c80ec1bcf90b3b736
;
_reflns_odcompleteness_completeness 100.00
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C17(H17), C19(H19A), C23(H23A), C24(H24A), C26(H26A), C28(H28),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35)
2.b Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 1.925
_oxdiff_exptl_absorpt_empirical_full_min 0.572