Trifluoromethyl substitution enhances photoinduced activity against breast cancer cells but reduces ligand exchange in Ru(ii) complex
Lanquist, Austin P.; Gupta, Sayak; Al-Afyouni, Kathlyn F.; Al-Afyouni, Malik; Kodanko, Jeremy J.; Turro, Claudia; Chemical Science  (2021) –; doi:10.1039/D1SC03213E

data_1564365
_publ_section_title
;
 Trifluoromethyl substitution enhances photoinduced activity against
 breast cancer cells but reduces ligand exchange in Ru(ii) complex
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03213E
_journal_year                    2021
_chemical_formula_moiety         'C40 H31 F3 N5 P Ru, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C40 H31 F15 N5 P3 Ru'
_chemical_formula_weight         1060.68
_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             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2020-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8997(3)
_cell_length_b                   20.6970(6)
_cell_length_c                   19.6616(5)
_cell_measurement_temperature    150(2)
_cell_volume                     4360.9(2)
_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      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_min         2.736
_exptl_absorpt_coefficient_mu    0.571
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             2120
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0293
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9388
_reflns_number_total             10387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03213e2.cif
_cod_data_source_block           ru(bpy)2p(fph)3acn
_cod_database_code               1564365
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C40(H40), C24(H24), C28(H28), C16(H16), C11(H11),
 C14(H14), C27(H27), C13(H13), C36(H36), C30(H30), C10(H10), C34(H34), C9(H9),
 C21(H21), C15(H15), C31(H31), C6(H6), C3(H3), C25(H25), C19(H19), C37(H37),
 C20(H20), C39(H39), C33(H33), C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C01V(H01A,H01B,H01C)
;
_shelx_res_checksum              75627
_olex2_submission_special_instructions 'No special instructions were received'