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_4336542
_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         'C15 H25 Cl N3 Ru S, Cl'
_chemical_formula_sum            'C15 H25 Cl2 N3 Ru S'
_chemical_formula_weight         451.41
_chemical_name_systematic
;
 ? 
;
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_cell_length_c                   11.0433(6)
_cell_measurement_reflns_used    3552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6745
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
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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
;
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)'
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'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1623
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  1 omega  -93.00    8.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299  -77.0000   30.0000 101

  2 omega  -23.00   51.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   77.0000 -120.0000 74

  3 omega  -40.00   50.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299   57.0000  150.0000 90

  4 omega  -79.00   12.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299  -77.0000 -180.0000 91

  5 omega   43.00  104.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -       21.5236 -178.0000   60.0000 61

  6 omega -100.00  -50.00   1.0000    2.1000
omega____ theta____ kappa____ phi______ frames
    -      -20.4299 -178.0000  -60.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      -0.0393321000
_diffrn_orient_matrix_UB_13      0.0339062000
_diffrn_orient_matrix_UB_21      0.0786178000
_diffrn_orient_matrix_UB_22      0.0584263000
_diffrn_orient_matrix_UB_23      0.0179803000
_diffrn_orient_matrix_UB_31      -0.0203788000
_diffrn_orient_matrix_UB_32      0.0182504000
_diffrn_orient_matrix_UB_33      0.0542929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
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_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    1.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61586
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
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empirical absorption correction using spherical harmonics,
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_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.33
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_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.973
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_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
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_refine_ls_number_parameters     205
_refine_ls_number_reflns         3908
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                3364
_reflns_number_total             3908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401362s_si_001_4.cif
_cod_data_source_block           883966
_cod_original_cell_volume        959.67(9)
_cod_database_code               4336542
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32