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_1564367
_publ_section_title
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 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 H34 N5 P Ru, 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C44 H44 F12 N5 O P3 Ru'
_chemical_formula_weight         1080.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.015(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0877(3)
_cell_length_b                   12.5735(2)
_cell_length_c                   19.8551(4)
_cell_volume                     4602.51(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            134812
_diffrn_reflns_theta_full        27.8830
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.535
_exptl_crystal_density_diffrn    1.5597
_exptl_crystal_F_000             2189.6288
_refine_diff_density_max         0.5622
_refine_diff_density_min         -0.5694
_refine_diff_density_rms         0.0593
_refine_ls_d_res_high            0.7599
_refine_ls_d_res_low             7.4342
_refine_ls_goodness_of_fit_ref   1.0898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    78
_refine_ls_number_parameters     602
_refine_ls_number_reflns         10969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0898
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -25
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -15
_reflns_number_gt                10271
_reflns_number_total             10969
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1sc03213e2.cif
_cod_data_source_block           Ru(bpy)2PPh3ACN
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1564367
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01R(H01a,H01b), C01S(H01c,H01d)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C32(H32), C31(H31), C30(H30), C40(H40), C39(H39), C38(H38),
 C37(H37), C36(H36), C28(H28), C27(H27), C26(H26), C25(H25), C24(H24), C12(H12),
  C11(H11), C10(H10), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16), C3(H3),
 C4(H4), C5(H5), C6(H6), C22(H22), C21(H21), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C01T(H01e,H01f,H01g), C01U(H01h,H01i,H01j)
;
_olex2_submission_special_instructions 'No special instructions were received'