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_7708637
_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            'C15 H22 Br N O3 Ru'
_chemical_formula_weight         445.31
_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                 91.108(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8687(15)
_cell_length_b                   23.288(5)
_cell_length_c                   10.082(2)
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.7715
_cell_measurement_theta_min      2.207
_cell_volume                     1612.4(6)
_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 1.000
_diffrn_measured_fraction_theta_max 0.959
_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  0.0781
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.020
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1655 (selected reflections only, before parameter refinement)
 R(int) =  0.0905 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.825
_refine_diff_density_min         -2.798
_refine_diff_density_rms         0.268
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     472
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1251P)^2^+17.2487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2044
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                5084
_reflns_number_total             5346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03274g2.cif
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7708637
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.559
_shelx_estimated_absorpt_t_max   0.702
_shelx_res_checksum              71748
_shelx_hkl_checksum              6620