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_7704045
_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_formula_moiety         'C48 H41 N2 O3 P2 Ru, F6 P, C H2 Cl2'
_chemical_formula_sum            'C49 H43 Cl2 F6 N2 O3 P3 Ru'
_chemical_formula_weight         1086.73
_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             2018-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-08-19 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7656(3)
_cell_length_b                   14.7135(3)
_cell_length_c                   23.3155(5)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.71
_cell_volume                     4719.75(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31214
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         1.637
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0690 before and 0.0388 after correction. The Ratio of minimum to maximum transmission is 0.8765. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'metallic dark white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+7.1448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7164
_reflns_number_total             8631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01091j2.cif
_cod_data_source_block           mo_cblau_0m
_cod_depositor_comments
'Adding full bibliography for 7704043--7704045.cif.'
_cod_database_code               7704045
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.941
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Sof(F1B)=Sof(F2B)=Sof(F4B)=Sof(F5B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F4A)=Sof(F5A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C131(H13A,H13B), C132(H13C,H13D), C232(H23A,H23B), C231(H23C,H23D), C1S(H1SA,
 H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C122(H122), C123(H123), C124(H124), C125(H125), C126(H126), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C222(H222), C223(H223),
 C224(H224), C225(H225), C226(H226), C216(H216), C215(H215), C214(H214),
 C213(H213), C212(H212), C20(H20), C19(H19), C18(H18), C17(H17), C11(H11),
 C12(H12), C13(H13), C14(H14), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'