Synthesis, physicochemical characterization and antiproliferative activity of phosphino Ru(II) and Ir(III) complexes.
Komarnicka, Urszula Katarzyna; Kozieł, Sandra; Skórska-Stania, Agnieszka; Kyzioł, Agnieszka; Tisato, Francesco; Dalton Transactions  (2022) –; doi:10.1039/D2DT01055K

data_7710258
_publ_section_title
;
 Synthesis, physicochemical characterization and antiproliferative
 activity of phosphino Ru(II) and Ir(III) complexes.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01055K
_journal_year                    2022
_chemical_formula_moiety         'C25 H31 Cl2 O3 P Ru'
_chemical_formula_sum            'C25 H31 Cl2 O3 P Ru'
_chemical_formula_weight         582.44
_chemical_name_systematic
dichloro(\h6-[1-methyl-4-(1-methylethyl)benzene])(hydroxymethyldi[4-methoxybenzene]phosphine)ruthenium(II)
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-09-19T13:54:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.598(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6600(1)
_cell_length_b                   11.1867(1)
_cell_length_c                   23.5077(3)
_cell_measurement_reflns_used    13890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2290
_cell_measurement_theta_min      2.7850
_cell_measurement_wavelength     0.71073
_cell_volume                     2537.71(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9467
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0711537000
_diffrn_orient_matrix_UB_12      0.0134638000
_diffrn_orient_matrix_UB_13      0.0025839000
_diffrn_orient_matrix_UB_21      0.0161988000
_diffrn_orient_matrix_UB_22      0.0315362000
_diffrn_orient_matrix_UB_23      0.0256373000
_diffrn_orient_matrix_UB_31      0.0083726000
_diffrn_orient_matrix_UB_32      0.0533531000
_diffrn_orient_matrix_UB_33      -0.0157815000
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37574
_diffrn_reflns_theta_full        27.5023
_diffrn_reflns_theta_max         29.6999
_diffrn_reflns_theta_min         2.6706
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+1.0759P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                5422
_reflns_number_total             6823
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01055k2.cif
_cod_data_source_block           pk11
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710258