Gallium(iii)‒2-benzoylpyridine-thiosemicarbazone complexes promote apoptosis through Ca2+ signaling and ROS-mediated mitochondrial pathways
Qi, Jinxu; Qian, Kun; Tian, Liang; Cheng, Zhen; Wang, Yihong; New Journal of Chemistry 42 (2018) 10226–; doi:10.1039/C8NJ00697K

data_7057389
_publ_section_title
;
 Gallium(iii)--2-benzoylpyridine-thiosemicarbazone complexes promote
 apoptosis through Ca2+ signaling and ROS-mediated mitochondrial pathways
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10226
_journal_paper_doi               10.1039/C8NJ00697K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C38 H30 Ga N8 S2, N O3'
_chemical_formula_sum            'C38 H30 Ga N9 O3 S2'
_chemical_formula_weight         794.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-04-26 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                91.872(6)
_cell_angle_beta                 97.259(5)
_cell_angle_gamma                109.477(5)
_cell_formula_units_Z            2
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_cell_length_b                   12.977(4)
_cell_length_c                   14.074(5)
_cell_measurement_reflns_used    4607
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.30
_cell_volume                     1854.3(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20562
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.463
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.905
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0959
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_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^)+(0.1236P)^2^+0.5725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4679
_reflns_number_total             7248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00697k2.cif
_cod_data_source_block           C2
_cod_depositor_comments
'Adding full bibliography for 7057387--7057389.cif.'
_cod_original_cell_volume        1854.4(10)
_cod_database_code               7057389
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              22122