Half-sandwich organometallic Ru and Rh complexes of (N,N) donor compounds: effect of ligand methylation on solution speciation and anticancer activity.
Mészáros, János P; Pape, Veronika F. S.; Szakács, Gergely; Németi, Gábor; Dénes, Márk; Holczbauer, Tamás; May, Nóra V; Enyedy, Éva A; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8218–8231; doi:10.1039/d1dt00808k

data_7707428
_publ_section_title
;
 Half-sandwich organometallic Ru and Rh complexes of (N,N) donor
 compounds: effect of ligand methylation on solution speciation and
 anticancer activity.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8218
_journal_page_last               8231
_journal_paper_doi               10.1039/d1dt00808k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H36 N6 Ru, 2(C F3 O3 S), 2(H2 O)'
_chemical_formula_sum            'C38 H40 F6 N6 O8 Ru S2'
_chemical_formula_weight         987.95
_chemical_name_systematic
'tris-(4,4'-dimethyl-2,2'-bipyridine )- rutenium(II) bis(trifluoromethanesulfonate) dihydrate''
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.644(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1264(10)
_cell_length_b                   19.0317(11)
_cell_length_c                   17.1384(10)
_cell_measurement_reflns_used    28914
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.39
_cell_volume                     4252.7(5)
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      126(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39301
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.302
_diffrn_reflns_theta_min         3.390
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    4.641
_exptl_absorpt_correction_T_max  0.945815
_exptl_absorpt_correction_T_min  0.851824
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.081
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7645
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+31.1655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5021
_reflns_number_total             7645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00808k2.cif
_cod_data_source_block           III_Rudmb3_2CF3SO3_2H2O
_cod_depositor_comments
'Adding full bibliography for 7707424--7707429.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707428
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.654
_shelx_res_checksum              23694
_shelx_hkl_checksum              75607