Exploring the potential of ruthenium(II)-phosphine-mercapto complexes as new anticancer agents.
Palmeira-Mello, Marcos V; Costa, Analu R.; de Oliveira, Leticia P.; Blacque, Olivier; Gasser, Gilles; Batista, Alzir A.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10947–10960; doi:10.1039/d4dt01191k

data_7716400
_publ_section_title
;
 Exploring the potential of ruthenium(II)-phosphine-mercapto complexes as
 new anticancer agents.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10947
_journal_page_last               10960
_journal_paper_doi               10.1039/d4dt01191k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H33 N4 P2 Ru S, F6 P'
_chemical_formula_sum            'C40 H33 F6 N4 P3 Ru S'
_chemical_formula_weight         909.74
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-14
_audit_creation_method
;
Olex2 1.5-ac5-023
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-03-19 deposited with the CCDC.	2024-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.66950(10)
_cell_length_b                   15.33050(10)
_cell_length_c                   29.1301(2)
_cell_measurement_reflns_used    29137
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      79.8350
_cell_measurement_theta_min      3.2520
_cell_volume                     3869.37(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-023 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -76.00  21.00   0.50    2.00    --  -50.59  87.00 -35.00  194
  2  \w    -20.00  76.00   0.50    2.00    --   50.59 -87.00-152.00  192
  3  \w   -115.00 -18.00   0.50    8.00    --  -90.00  87.00 -35.00  194
  4  \w     41.00 137.00   0.50    8.00    --  111.50 -87.00-152.00  192
  5  \w    101.00 178.00   0.50    8.00    --  111.50  87.00 -35.00  154
  6  \w    -43.00  21.00   0.50    2.00    --  -50.59  38.00  60.00  128
  7  \w    -26.00  23.00   0.50    2.00    --  -50.59  19.00  90.00   98
  8  \w    -26.00  23.00   0.50    2.00    --  -50.59  19.00 -30.00   98
  9  \w    -43.00  21.00   0.50    2.00    --  -50.59  38.00 120.00  128
 10  \w   -161.00 -79.00   0.50    8.00    --  -90.00 -87.00-152.00  164
 11  \w     42.00  67.00   0.50    8.00    --  111.50 -61.00-150.00   50
 12  \w    135.00 162.00   0.50    8.00    --  111.50  45.00-150.00   54
 13  \w    117.00 169.00   0.50    8.00    --  111.50  15.00 -90.00  104
 14  \w    131.00 177.00   0.50    8.00    --  111.50  61.00 -60.00   92
 15  \w    131.00 172.00   0.50    8.00    --  111.50  61.00-180.00   82
 16  \w     43.00 111.00   0.50    8.00    --  111.50-125.00 150.00  136
 17  \w     43.00  69.00   0.50    8.00    --  111.50 -95.00   0.00   52
 18  \w     73.00 103.00   0.50    8.00    --  111.50 -95.00   0.00   60
 19  \w    132.00 178.00   0.50    8.00    --  111.50  77.00 -90.00   92
 20  \w     42.00  69.00   0.50    8.00    --  111.50 -61.00 150.00   54
 21  \w     41.00  70.00   0.50    8.00    --  111.50 -61.00 -60.00   58
 22  \w    127.00 165.00   0.50    8.00    --  111.50  45.00 -90.00   76
 23  \w     50.00  98.00   0.50    8.00    --  111.50 -77.00 -90.00   96
 24  \w     44.00  69.00   0.50    8.00    --  111.50 -77.00-120.00   50
 25  \w     44.00 104.00   0.50    8.00    --  111.50 -95.00  30.00  120
 26  \w     48.00 105.00   0.50    8.00    --  111.50 -77.00 120.00  114
 27  \w     41.00  66.00   0.50    8.00    --  111.50 -61.00   0.00   50
 28  \w     41.00  68.00   0.50    8.00    --  111.50 -61.00-120.00   54
 29  \w     41.00  66.00   0.50    8.00    --  111.50 -61.00  30.00   50
 30  \w     42.00  98.00   0.50    8.00    --  111.50 -77.00-150.00  112
 31  \w     43.00  85.00   0.50    8.00    --  111.50 -77.00 -60.00   84
 32  \w    127.00 152.00   0.50    8.00    --  111.50  61.00 -30.00   50
 33  \w     43.00  99.00   0.50    8.00    --  111.50 -95.00 -90.00  112
 34  \w     41.00  71.00   0.50    8.00    --  111.50 -61.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1731768000
_diffrn_orient_matrix_UB_12      -0.0068439000
_diffrn_orient_matrix_UB_13      -0.0097125000
_diffrn_orient_matrix_UB_21      0.0064740000
_diffrn_orient_matrix_UB_22      -0.0900144000
_diffrn_orient_matrix_UB_23      0.0235414000
_diffrn_orient_matrix_UB_31      -0.0399061000
_diffrn_orient_matrix_UB_32      -0.0441989000
_diffrn_orient_matrix_UB_33      -0.0463611000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.366
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.521
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.75a (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            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+1.9328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7702
_reflns_number_total             8175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01191k2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7716400.cif.'
_cod_database_code               7716400
_shelx_estimated_absorpt_t_max   0.898
_shelx_estimated_absorpt_t_min   0.534
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40)
;
_shelx_res_checksum              86210
_shelx_hkl_checksum              51132