A new class of nickel(II) oxyquinoline-bipyridine complexes as potent anticancer agents induces apoptosis and autophagy in A549/DDP tumor cells through mitophagy pathways
Wang, Zhen-Feng; Wei, Qiao-Chang; Li, Jin-Xian; Zhou, Zhen; Zhang, Shuhua; Dalton Transactions  (2022) –; doi:10.1039/D2DT00669C

data_7709975
_publ_section_title
;
 A new class of nickel(II) oxyquinoline-bipyridine complexes as potent
 anticancer agents induces apoptosis and autophagy in A549/DDP tumor cells
 through mitophagy pathways
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00669C
_journal_year                    2022
_chemical_formula_moiety         'C30 H16 Cl4 N4 Ni O2, 1.5(C H4 O)'
_chemical_formula_sum            'C31.5 H22 Cl4 N4 Ni O3.5'
_chemical_formula_weight         713.04
_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     iterative
_audit_creation_date             2021-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-02 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.674(3)
_cell_angle_beta                 92.536(2)
_cell_angle_gamma                95.017(2)
_cell_formula_units_Z            8
_cell_length_a                   12.6484(8)
_cell_length_b                   20.5153(15)
_cell_length_c                   23.4843(17)
_cell_measurement_reflns_used    7933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.64
_cell_volume                     5990.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            130866
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         1.885
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.3913.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1597
_refine_ls_number_reflns         24472
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+2.4281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16164
_reflns_number_total             24472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00669c2.cif
_cod_data_source_block           Ni16
_cod_depositor_comments
;

2024-11-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C126 H88 Cl16 N16 Ni4 O14'
_cod_original_formula_weight         2852.16
_cod_original_formula_moiety         '4(C30 H16 Cl4 N4 Ni O2), 6(C H4 O)'
_cod_original_formula_units_Z            2
_cod_database_code               7709975
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.704
_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. Restrained distances
 O13-C125
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C85) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C69(H69), C79(H79), C68(H68), C76(H76), C77(H77), C67(H67), C78(H78),
 C72(H72), C63(H63), C80(H80), C87(H87), C81(H81), C86(H86), C89(H89), C88(H88),
  C90(H90), C18(H18), C16(H16), C27(H27), C30(H30), C7(H7), C28(H28), C12(H12),
 C8(H8), C19(H19), C17(H17), C21(H21), C20(H20), C26(H26), C9(H9), C3(H3),
 C29(H29), C46(H46), C49(H49), C53(H53), C48(H48), C33(H33), C47(H47), C42(H42),
  C38(H38), C37(H37), C39(H39), C50(H50), C58(H58), C51(H51), C60(H60),
 C59(H59), C54(H54), C106(H106), C108(H108), C107(H107), C98(H98), C97(H97),
 C99(H99), C102(H102), C118(H118), C93(H93), C117(H117), C116(H116), C111(H111),
  C109(H109), C119(H119), C110(H110), C120(H120)
4.b Idealised Me refined as rotating group:
 C123(H12A,H12B,H12C), C124(H12E,H12F,H12G), C121(H12H,H12I,H12J), C126(H12K,
 H12L,H12M), C125(H12N,H12O,H12P), C122(H12Q,H12R,H12S)
4.c Idealised tetrahedral OH refined as rotating group:
 O11(H11), O12(H12D), O9(H9A), O14(H14), O13(H13), O10(H10)
;
_shelx_res_checksum              12082
_shelx_hkl_checksum              82377
_olex2_submission_special_instructions 'No special instructions were received'