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_7057388
_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         'C26 H24 Ga N8 S2, N O3, H2 O, 0.25(H O)'
_chemical_formula_sum            'C26 H26.5 Ga N9 O4.25 S2'
_chemical_formula_weight         666.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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                 94.273(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.263(4)
_cell_length_b                   11.598(4)
_cell_length_c                   18.773(6)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.34
_cell_volume                     2879.7(16)
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.666
_diffrn_reflns_theta_min         1.540
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.152
_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    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1370
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0323
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5083
_reflns_number_total             6032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00697k2.cif
_cod_data_source_block           C1
_cod_depositor_comments
'Adding full bibliography for 7057387--7057389.cif.'
_cod_original_cell_volume        2879.8(15)
_cod_original_formula_sum        'C26 H26.50 Ga N9 O4.25 S2'
_cod_database_code               7057388
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: O5(0.25) H5(0.25)
3.a Free rotating group:
 O4(H4C), O5(H5)
3.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N3(H3), C1(H1), C26(H26), C17(H17), C2(H2), C16(H16), C25(H25),
 C14(H14), C15(H15), C4(H4), C22(H22), C9(H9), C3(H3A), C13(H13), C23(H23),
 C24(H24), C11(H11), C10(H10), C12(H12)
3.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N8(H8A,H8B)
;
_shelx_res_checksum              5889
_olex2_submission_special_instructions 'No special instructions were received'