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_7057387
_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         'C30 H30 Ga N8 S2, 2(C H4 O), N O3'
_chemical_formula_sum            'C32 H38 Ga N9 O5 S2'
_chemical_formula_weight         762.55
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-30 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.344(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.466(3)
_cell_length_b                   8.9272(14)
_cell_length_c                   21.798(4)
_cell_measurement_reflns_used    9704
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.607
_cell_measurement_theta_min      2.466
_cell_volume                     3583.1(10)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.394
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic orangish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0388
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6054
_reflns_number_total             7310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00697k2.cif
_cod_data_source_block           C3
_cod_depositor_comments
'Adding full bibliography for 7057387--7057389.cif.'
_cod_original_cell_volume        3583.0(10)
_cod_database_code               7057387
_shelxl_version_number           2014-3
_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.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3), C17(H17), C19(H19), C11(H11), C26(H26), C30(H30),
 C27(H27), C1(H1), C18(H18), C16(H16), C29(H29), C13(H13), C15(H15), C14(H14),
 C28(H28), C12(H12)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C31(H31A,H31B,H31C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O5(H5)
;
_shelx_res_checksum              9559
_olex2_submission_special_instructions 'No special instructions were received'