New anthrahydrazone derivatives and their cisplatin-like complexes: Synthesis, antitumor activity and structure-activity relationship
Liu, Rui-Xue; Wu, Ying-Shu; Liu, Yan-Cheng; Luo, Ru-Yi; Yang, Li-Dong; Tang, Meng-Ting; Chen, Zhen-Feng; Liang, Hong; New Journal of Chemistry 43 (2019) 18685–18694; doi:10.1039/C9NJ02965F

data_7058962
_publ_section_title
;
 New anthrahydrazone derivatives and their cisplatin-like complexes:
 Synthesis, antitumor activity and structure-activity relationship
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18685
_journal_page_last               18694
_journal_paper_doi               10.1039/C9NJ02965F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C20 H14 Cl2 N4 O Pt, C2 H6 O S'
_chemical_formula_sum            'C22 H21 Cl2 N4 O2 Pt S'
_chemical_formula_weight         671.48
_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   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2019-05-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-06-06 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                101.623(4)
_cell_angle_beta                 103.647(4)
_cell_angle_gamma                97.629(4)
_cell_formula_units_Z            2
_cell_length_a                   9.161(3)
_cell_length_b                   9.961(3)
_cell_length_c                   13.165(4)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.33
_cell_volume                     1122.8(6)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.640
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.609
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.605
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0418P)^2^+1.4134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4455
_reflns_number_total             4599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02965f2.cif
_cod_data_source_block           aaaa
_cod_original_cell_volume        1122.7(6)
_cod_database_code               7058962
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.337
_shelx_estimated_absorpt_t_min   0.312
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3a), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c)
;
_olex2_submission_special_instructions 'No special instructions were received'