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_1564363
_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         'C43 H40 N5 P Ru, 2(F6 P)'
_chemical_formula_sum            'C43 H40 F12 N5 P3 Ru'
_chemical_formula_weight         1048.80
_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
_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
;
2020-05-21 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.9060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9185(7)
_cell_length_b                   11.1390(4)
_cell_length_c                   21.6643(7)
_cell_volume                     4461.0(3)
_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)'
_diffrn_ambient_temperature      210.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            201564
_diffrn_reflns_theta_full        27.4949
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.547
_exptl_crystal_density_diffrn    1.5615
_exptl_crystal_F_000             2117.5751
_refine_diff_density_max         1.6908
_refine_diff_density_min         -1.1724
_refine_diff_density_rms         0.1372
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             7.2600
_refine_ls_goodness_of_fit_ref   1.1261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1261
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.0918
_refine_ls_shift/su_mean         0.0106
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+27.8202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1915
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -27
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -13
_reflns_number_gt                8764
_reflns_number_total             10236
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1sc03213e2.cif
_cod_data_source_block           Ru(bpy)2P(MePh)3ACN
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1564363
_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:
 C4(H4), C6(H6), C9(H9), C10(H10), C19(H19), C20(H20), C22(H22), C38(H38),
 C42(H42)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C27(H27a,H27b,H27c), C34(H34a,H34b,H34c), C41(H41a,H41b,H41c)
;
_olex2_submission_special_instructions 'No special instructions were received'