New dinuclear ruthenium arene complexes containing thiosemicarbazone ligands: synthesis, structure and cytotoxic studies.
Su, Wei; Tang, Zhaofeng; Li, Peiyuan; Wang, Gufeng; Xiao, Qi; Li, Yuchun; Huang, Shan; Gu, Yunqiong; Lai, Zefeng; Zhang, Yuexing; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19329–19340; doi:10.1039/c6dt03306g

data_7041125
_publ_section_title
;
 New dinuclear ruthenium arene complexes containing thiosemicarbazone
 ligands: synthesis, structure and cytotoxic studies.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19329
_journal_page_last               19340
_journal_paper_doi               10.1039/c6dt03306g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C21 H29 N3 O Ru S, F6 P'
_chemical_formula_sum            'C21 H29 F6 N3 O P Ru S'
_chemical_formula_weight         617.57
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-27
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2016-05-12 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9788(12)
_cell_length_b                   11.9570(4)
_cell_length_c                   19.9765(11)
_cell_measurement_reflns_used    15086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4260
_cell_measurement_theta_min      3.6700
_cell_volume                     5249.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
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)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9589
_diffrn_measurement_details
;
  1 omega  -94.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169 -178.0000   90.0000 59

  2 omega  -88.00   12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169  -77.0000    0.0000 100

  3 omega  -94.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169 -178.0000  -30.0000 59

  4 omega  -72.00    3.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169  -57.0000   60.0000 75

  5 omega  -73.00  -45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3169  127.0000 -165.0000 28

  6 omega   37.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325  178.0000  150.0000 25

  7 omega   42.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325   57.0000 -120.0000 26

  8 omega  -53.00   42.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325  -38.0000 -150.0000 95

  9 omega  -20.00   50.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325  -99.0000    0.0000 70

 10 omega    4.00   30.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325   57.0000 -120.0000 26

 11 omega  -40.00   44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3325  -38.0000   90.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0299670000
_diffrn_orient_matrix_UB_12      -0.0218828000
_diffrn_orient_matrix_UB_13      0.0008652000
_diffrn_orient_matrix_UB_21      -0.0116529000
_diffrn_orient_matrix_UB_22      -0.0545532000
_diffrn_orient_matrix_UB_23      -0.0054785000
_diffrn_orient_matrix_UB_31      0.0025465000
_diffrn_orient_matrix_UB_32      0.0079556000
_diffrn_orient_matrix_UB_33      -0.0350788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62168
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5353
_refine_ls_number_restraints     814
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+16.5536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                4356
_reflns_number_total             5353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03306g2.cif
_cod_data_source_block           20151024-hfp-tzf-11
_cod_depositor_comments
'Adding full bibliography for 7041117--7041126.cif.'
_cod_database_code               7041125
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32