Synthesis, characterization and biological evaluation of six highly cytotoxic ruthenium(ii) complexes with 4'-substituted-2,2':6',2''-terpyridine.
Qin, Qi-Pin; Meng, Ting; Tan, Ming-Xiong; Liu, Yan-Cheng; Wang, Shu-Long; Zou, Bi-Qun; Liang, Hong; MedChemComm 9 (2018) 525–533; doi:10.1039/c7md00532f

data_7121233
_publ_section_title
;
 Synthesis, characterization and biological evaluation of six highly
 cytotoxic ruthenium(ii) complexes with
 4'-substituted-2,2':6',2''-terpyridine.
;
_journal_issue                   3
_journal_name_full               MedChemComm
_journal_page_first              525
_journal_page_last               533
_journal_paper_doi               10.1039/c7md00532f
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety
'2(C27 H23 Cl2 N3 O Ru S), 2(C2 H6 O S), H2 O, 0.5(C O)'
_chemical_formula_sum            'C58.5 H60 Cl4 N6 O5.5 Ru2 S4'
_chemical_formula_weight         1407.31
_chemical_name_systematic        Ru5
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-17
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2017-07-21 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.749(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5669(4)
_cell_length_b                   22.0229(6)
_cell_length_c                   24.9620(7)
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5310
_cell_measurement_theta_min      3.6560
_cell_volume                     6284.7(3)
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.8408
_diffrn_measurement_details
;
  1 omega  -39.00   26.00   1.0000   62.6850
omega____ theta____ kappa____ phi______ frames
    -      -18.6657   57.0000    0.0000 65

  2 omega  -48.00   23.00   1.0000   62.6850
omega____ theta____ kappa____ phi______ frames
    -       18.7048  -38.0000 -120.0000 71

  3 omega  -72.00  -21.00   1.0000   62.6850
omega____ theta____ kappa____ phi______ frames
    -      -18.6657  -77.0000  150.0000 51

  4 omega   40.00   88.00   1.0000   62.6850
omega____ theta____ kappa____ phi______ frames
    -       18.7048  178.0000  150.0000 48
;
_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      -0.0177812000
_diffrn_orient_matrix_UB_12      0.0058670000
_diffrn_orient_matrix_UB_13      0.0254434000
_diffrn_orient_matrix_UB_21      -0.0354799000
_diffrn_orient_matrix_UB_22      0.0243468000
_diffrn_orient_matrix_UB_23      -0.0116072000
_diffrn_orient_matrix_UB_31      -0.0476753000
_diffrn_orient_matrix_UB_32      -0.0203086000
_diffrn_orient_matrix_UB_33      -0.0065695000
_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  0.0325
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27591
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68072
_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_colour            black
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block crystals'
_exptl_crystal_F_000             2868
_refine_diff_density_max         2.031
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         12829
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0816P)^2^+11.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                8753
_reflns_number_total             12829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7md00532f2.cif
_cod_data_source_block           5-ru
_cod_depositor_comments          'Adding full bibliography for 7121233.cif.'
_cod_original_formula_sum        'C58.50 H60 Cl4 N6 O5.50 Ru2 S4'
_cod_database_code               7121233
_chemical_oxdiff_formula         'C1 H1 N1 O1'
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_submission_special_instructions 'No special instructions were received'