Impact of central atom and halido ligand on structure, antiproliferative activity and selectivity of half-sandwich Ru(II) and Ir(III) complexes with a 1,3,4-thiadiazole-based ligand.
Křikavová, Radka; Romanovová, Michaela; Jendželovská, Zuzana; Majerník, Martin; Masaryk, Lukáš; Zoufalý, Pavel; Milde, David; Moncol, Jan; Herchel, Radovan; Jedželovský, Rastislav; Nemec, Ivan; Dalton Transactions  (2023) –; doi:10.1039/D3DT01696J

data_7713726
_publ_section_title
;
 Impact of central atom and halido ligand on structure, antiproliferative
 activity and selectivity of half-sandwich Ru(II) and Ir(III) complexes
 with a 1,3,4-thiadiazole-based ligand.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01696J
_journal_year                    2023
_chemical_formula_sum            'C21 H21 F6 I N3 O P Ru S'
_chemical_formula_weight         736.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                73.270(2)
_cell_angle_beta                 75.493(2)
_cell_angle_gamma                78.754(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1768(2)
_cell_length_b                   10.2321(2)
_cell_length_c                   15.0893(2)
_cell_measurement_reflns_used    6223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.256
_cell_measurement_theta_min      3.236
_cell_volume                     1302.03(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12025
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.126
_exptl_absorpt_coefficient_mu    16.092
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00224(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0733P)^2^+0.2872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4453
_reflns_number_total             4723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01696j2.cif
_cod_data_source_block           3
_cod_database_code               7713726
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.076
_shelx_estimated_absorpt_t_max   0.359
_shelx_res_checksum              11014