Cu(II), Ga(III) and In(III) Complexes of 2-Acetylpyridine N(4)-phenylthiosemicarbazone: Synthesis, Spectral Characterization and Biological Activities
Wang, Yu-Ting; Fang, Yan; Zhao, Meng; Li, Xue; Ji, Yu-Mei; Han, Qiuxia; Med. Chem. Commun.  (2017) –; doi:10.1039/C7MD00415J

data_7120752
_publ_section_title
;
 Cu(II), Ga(III) and In(III) Complexes of 2-Acetylpyridine
 N(4)-phenylthiosemicarbazone: Synthesis, Spectral Characterization and
 Biological Activities
;
_journal_name_full               'Med. Chem. Commun.'
_journal_paper_doi               10.1039/C7MD00415J
_journal_year                    2017
_chemical_formula_sum            'C42 H40 Cl Cu2 N12 O4 S3'
_chemical_formula_weight         1035.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-05-16 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                68.437(12)
_cell_angle_beta                 74.165(11)
_cell_angle_gamma                86.838(11)
_cell_formula_units_Z            2
_cell_length_a                   13.541(8)
_cell_length_b                   14.426(8)
_cell_length_c                   14.744(9)
_cell_measurement_reflns_used    412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      2.64
_cell_volume                     2574(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.2554
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12879
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.5622
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.557
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.2066
_refine_ls_R_factor_gt           0.1430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4065
_refine_ls_wR_factor_ref         0.4264
_reflns_number_gt                3159
_reflns_number_total             8951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7md00415j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7120752