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_7041124
_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 Cl N3 O Ru S, Cl, O'
_chemical_formula_sum            'C21 H29 Cl2 N3 O2 Ru S'
_chemical_formula_weight         559.52
_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_primary     heavy
_audit_creation_date             2016-01-07
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_audit_update_record
;
2016-10-14 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                93.863(4)
_cell_angle_beta                 92.270(4)
_cell_angle_gamma                113.587(4)
_cell_formula_units_Z            2
_cell_length_a                   9.153(3)
_cell_length_b                   10.916(3)
_cell_length_c                   13.509(4)
_cell_measurement_reflns_used    8840
_cell_measurement_temperature    296.13
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.43
_cell_volume                     1230.9(6)
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9910
_diffrn_measured_fraction_theta_max 0.9910
_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  0.0221
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15075
_diffrn_reflns_theta_full        26.5657
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.5094
_exptl_crystal_description       block
_exptl_crystal_F_000             570.5230
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.6679
_refine_diff_density_min         -0.3924
_refine_diff_density_rms         0.0759
_refine_ls_d_res_high            0.7946
_refine_ls_d_res_low             13.4428
_refine_ls_goodness_of_fit_ref   1.0357
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0357
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.4731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4673
_reflns_number_total             5086
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6dt03306g2.cif
_cod_data_source_block           L2
_cod_depositor_comments
'Adding full bibliography for 7041117--7041126.cif.'
_cod_original_cell_volume        1231.0(6)
_cod_database_code               7041124
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H4 of C4, H18 of C18, H19 of C19, {H12a,H12b} of C12, H1 of C1, H14 of C14,
  H8 of C8, H5 of C5, H3 of N3, H17 of C17, H2a of C2, H2 of N2, H16 of C16
 At 1.5 times of:
  {H11a,H11b,H11c} of C11, {H10a,H10b,H10c} of C10, {H21a,H21b,H21c} of C21,
  {H9a,H9b,H9c} of C9, {H7a,H7b,H7c} of C7
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4), C2(H2a), C19(H19), C18(H18), C17(H17), C16(H16),
 N2(H2), N3(H3), C14(H14)
2.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c),
 C21(H21a,H21b,H21c)
;