Synthesis, Characterization, and Anticancer Activity of a Series of Ketone-N4-Substituted Thiosemicarbazones and Their Ruthenium(II) Arene Complexes
Wei Su; Quanquan Qian; Peiyuan Li; Xiaolin Lei; Qi Xiao; Shan Huang; Chusheng Huang; Jianguo Cui; Inorganic Chemistry 52 (2013) 12440–12449; doi:10.1021/ic401362s

data_4336540
_publ_contact_author_address
; 
College of Chemistry and Life Science, 
Guangxi Teachers Education University, 
Nanning, China
;
_publ_contact_author_email       suwmail@163.com
_publ_contact_author_name        'Wei Su'
_publ_section_title
;
 Synthesis, Characterization, and Anticancer Activity of a Series of
 Ketone-N4-Substituted Thiosemicarbazones and Their Ruthenium(II) Arene
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12440
_journal_page_last               12449
_journal_paper_doi               10.1021/ic401362s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C20 H17 N3 S'
_chemical_formula_sum            'C20 H17 N3 S'
_chemical_formula_weight         331.43
_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   geom
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_cell_angle_alpha                90.00
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_cell_formula_units_Z            4
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_cell_length_b                   10.2081(4)
_cell_length_c                   29.8821(12)
_cell_measurement_reflns_used    3021
_cell_measurement_temperature    293(2)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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(compiled Jan 23 2012,18:06:46)
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_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
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;
  1 omega  -26.00    0.00   1.0000    9.3300
omega____ theta____ kappa____ phi______ frames
    -      -16.8791  -39.0000  161.0000 26

  2 omega   21.00   80.00   1.0000    9.3300
omega____ theta____ kappa____ phi______ frames
    -       18.2072   39.0000   18.0000 59

  3 omega  -10.00   87.00   1.0000    9.3300
omega____ theta____ kappa____ phi______ frames
    -       18.2072   77.0000 -150.0000 97

  4 omega  -20.00   58.00   1.0000    9.3300
omega____ theta____ kappa____ phi______ frames
    -       18.2072  -99.0000   30.0000 78
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
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_diffrn_orient_matrix_UB_21      -0.0962160000
_diffrn_orient_matrix_UB_22      -0.0368317000
_diffrn_orient_matrix_UB_23      -0.0099188000
_diffrn_orient_matrix_UB_31      -0.0558677000
_diffrn_orient_matrix_UB_32      -0.0006703000
_diffrn_orient_matrix_UB_33      0.0207585000
_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            8565
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_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.159
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_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0480P)^2^+0.4672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                2666
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401362s_si_001_2.cif
_cod_data_source_block           941662
_cod_original_cell_volume        1706.64(14)
_cod_database_code               4336540
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32