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_7041119
_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
'C40 H52 N6 O2 Ru2 S2, 2(F6 P)'
_chemical_formula_sum            'C40 H53 F12 N6 O2 P2 Ru2 S2'
_chemical_formula_weight         1205.53
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-10-07
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2016-10-14 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                80.798(3)
_cell_angle_beta                 79.464(3)
_cell_angle_gamma                74.543(3)
_cell_formula_units_Z            4
_cell_length_a                   14.719(3)
_cell_length_b                   19.243(4)
_cell_length_c                   19.516(4)
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      17.07
_cell_measurement_theta_min      2.33
_cell_volume                     5201.7(19)
_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      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1296
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28286
_diffrn_reflns_theta_full        19.08
_diffrn_reflns_theta_max         19.08
_diffrn_reflns_theta_min         1.07
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.9385
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2434
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                4626
_reflns_number_total             8369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03306g2.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
Adding full bibliography for 7041117--7041126.cif.

2017-10-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H105 F24 N12 O4 P4 Ru4 S4'
_cod_original_formula_weight         2411.16
_cod_original_formula_moiety
'C40 H52 N6 O2 Ru2 S2, C40 H53 N6 O2 Ru2 S2, 4(F6 P)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        5202(2)
_cod_database_code               7041119