A novel Ni-based complex inducing apoptosis through mitochondrial dysfunction in osteosarcoma HOS cells
Liu, Xiao-Dong; Liu, Pei-Xin; Zhang, Zhong; Li, Li-Long; Luan, Jian; Qin, Yi; New Journal of Chemistry 48 (2024) 13602–13608; doi:10.1039/D4NJ02041C

data_7063344
_publ_section_title
;
 A novel Ni-based complex inducing apoptosis through mitochondrial
 dysfunction in osteosarcoma HOS cells
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13602
_journal_page_last               13608
_journal_paper_doi               10.1039/D4NJ02041C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C50 H54 N8 Ni O10, 2(H2 O)'
_chemical_formula_sum            'C50 H58 N8 Ni O12'
_chemical_formula_weight         1021.75
_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   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2jxdql
_audit_creation_date             2024-04-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2024-04-25 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                78.7920(10)
_cell_angle_beta                 74.3180(10)
_cell_angle_gamma                71.4360(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1444(4)
_cell_length_b                   11.2352(4)
_cell_length_c                   11.9339(4)
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.638
_cell_measurement_theta_min      2.173
_cell_volume                     1232.62(8)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.707
_diffrn_reflns_theta_min         2.173
_exptl_absorpt_coefficient_mu    0.465
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0582 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.9296.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.4177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6042
_reflns_number_total             7624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02041c2.cif
_cod_data_source_block           Ni_complex
_cod_depositor_comments          'Adding full bibliography for 7063344.cif.'
_cod_database_code               7063344
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
2.b Ternary CH refined with riding coordinates:
 C7(H7), C12(H12)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.d Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C2(H2), C4(H4A), C5(H5), C15(H15), C16(H16), C18(H18),
  C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27)
;
_shelx_res_checksum              60355
_shelx_hkl_checksum              58079
_olex2_submission_special_instructions 'No special instructions were received'