The effect of halogenation of salicylaldehyde on antiproliferative activities of {∆/Λ-[Ru(bpy)2(X,Y-sal)]BF4} complexes
Taghizadeh Shool, Maryam; Amiri Rudbari, Hadi; Gil-Antón, Tania Gil-Antón; Cuevas-Vicario, José Vicente; Garcia, Begona; Busto, Natalia; Moini, Nakisa; Blacque, Olivier; Dalton Transactions  (2022) –; doi:10.1039/D2DT00401A

data_7710089
_publ_section_title
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 The effect of halogenation of salicylaldehyde on antiproliferative
 activities of {&#x2206;/\L-[Ru(bpy)2(X,Y-sal)]BF4} complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00401A
_journal_year                    2022
_chemical_formula_sum            'C54 H42 B2 Br2 F8 N8 O5 Ru2'
_chemical_formula_weight         1418.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                108.15(3)
_cell_angle_beta                 107.82(3)
_cell_angle_gamma                94.36(3)
_cell_formula_units_Z            1
_cell_length_a                   10.508(2)
_cell_length_b                   12.625(3)
_cell_length_c                   13.078(3)
_cell_measurement_reflns_used    28927
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.6
_cell_volume                     1541.1(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_min         2.655
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.4225
_exptl_absorpt_correction_T_min  0.2889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         8382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1210P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5594
_reflns_number_total             8382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00401a2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1541.0(8)
_cod_database_code               7710089
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              83136
_shelx_hkl_checksum              39304