Ru(II)-Naphthoquinone complexes with high selectivity for triple-negative breast cancer.
Oliveira, Katia M.; Peterson, Erica J.; Carroccia, Murilo C.; Cominetti, Marcia R.; Deflon, Victor M.; Farrell, Nicholas P.; Batista, Alzir A.; Correa, Rodrigo S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16193–16203; doi:10.1039/d0dt01091j

data_7704043
_publ_section_title
;
 Ru(II)-Naphthoquinone complexes with high selectivity for triple-negative
 breast cancer.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16193
_journal_page_last               16203
_journal_paper_doi               10.1039/d0dt01091j
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C51 H45 N2 O3 P2 Ru), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C53 H50 F6 N2 O3.5 P3 Ru'
_chemical_formula_weight         1078.93
_chemical_name_common            cisdppeLAP
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-22T19:12:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-08-19 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.638(1)
_cell_length_b                   28.638(1)
_cell_length_c                   13.096(1)
_cell_measurement_reflns_used    11713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     10740.5(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.12107E-2
_diffrn_orient_matrix_UB_12      -0.332323E-1
_diffrn_orient_matrix_UB_13      0.233509E-1
_diffrn_orient_matrix_UB_21      -0.347061E-1
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      0.85969E-2
_diffrn_orient_matrix_UB_31      -0.37422E-2
_diffrn_orient_matrix_UB_32      -0.107517E-1
_diffrn_orient_matrix_UB_33      -0.721751E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20830
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9874
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                6797
_reflns_number_total             9874
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d0dt01091j2.cif
_cod_data_source_block           cisdppelap
_cod_depositor_comments
'Adding full bibliography for 7704043--7704045.cif.'
_cod_original_cell_volume        10740.5(3)
_cod_original_sg_symbol_H-M      I-4
_cod_original_formula_sum        'C53 H50 F6 N2 O3.50 P3 Ru'
_cod_database_code               7704043