Antitumor effects of novel nickel–hydrazone complexes in lung cancer cells
Ay, Burak; Şahin, Onur; Saygıdeğer Demir, Burcu; Saygideger, Yasemin; López-de-Luzuriaga, José M.; Mahmoudi, Ghodrat; Safin, Damir A.; New Journal of Chemistry 44 (2020) 9064–9072; doi:10.1039/D0NJ00921K

data_7059567
_publ_section_title
;
 Antitumor effects of novel nickel--hydrazone complexes in lung cancer
 cells
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9064
_journal_page_last               9072
_journal_paper_doi               10.1039/D0NJ00921K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C29 H24 N8 Ni O S2, 0.5(H2 O) '
_chemical_formula_sum            'C29 H25 N8 Ni O1.5 S2'
_chemical_formula_weight         632.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-09-19 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.273(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8653(16)
_cell_length_b                   13.1792(8)
_cell_length_c                   22.2353(17)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.90
_cell_volume                     5996.5(7)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_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  0.1049
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            109440
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.896
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         10547
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.239
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.1035
_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^)+44.9028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7632
_reflns_number_total             10547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00921k1.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
 Adding full bibliography for 7059566--7059567.cif.

2024-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety     '2(C29 H24 N8 Ni O S2), H2 O '
_cod_original_formula_sum        'C58 H50 N16 Ni2 O3 S4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1264.80
_cod_database_code               7059567
_shelxl_version_number           2013-4
_shelx_res_checksum              12141