Role of the (pseudo)halido ligand in ruthenium(II) <i>p</i>-cymene α-amino acid complexes in speciation, protein reactivity and cytotoxicity.
Biancalana, Lorenzo; Zanda, Emanuele; Hadiji, Mouna; Zacchini, Stefano; Pratesi, Alessandro; Pampaloni, Guido; Dyson, Paul J.; Marchetti, Fabio; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt03274g

data_7708639
_publ_section_title
;
 Role of the (pseudo)halido ligand in ruthenium(II) <i>p</i>-cymene
 \a-amino acid complexes in speciation, protein reactivity and
 cytotoxicity.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt03274g
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C16 H22 N2 O3 Ru S'
_chemical_formula_weight         423.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-23 deposited with the CCDC.	2021-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.801(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9679(9)
_cell_length_b                   9.9595(15)
_cell_length_c                   14.192(2)
_cell_measurement_reflns_used    7826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4365
_cell_measurement_theta_min      2.4985
_cell_volume                     843.5(2)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13243
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.498
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4245
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1559 (selected reflections only, before parameter refinement)
 R(int) =  0.08923 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 1003 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2569
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03274g2.cif
_cod_data_source_block           2d
_cod_original_cell_volume        843.4(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7708639
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              72408
_shelx_hkl_checksum              63192