Ruthenium carboranyl complexes with 2,2′-bipyridine derivatives for potential bimodal therapy application
Teixeira, Ricardo G.; Marques, Fernanda; Robalo, M. Paula; Fontrodona, Xavier; Garcia, M. Helena; Geninatti Crich, Simonetta; Viñas, Clara; Valente, Andreia; RSC Advances 10 (2020) 16266–16276; doi:10.1039/D0RA01522A

data_7240394
_publ_section_title
;
 Ruthenium carboranyl complexes with 2,2&#x2032;-bipyridine derivatives
 for potential bimodal therapy application
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              16266
_journal_page_last               16276
_journal_paper_doi               10.1039/D0RA01522A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C15 H23 B9 N2 O3 Ru, 0.5 (C4 H8 O)'
_chemical_formula_sum            'C17 H27 B9 N2 O3.5 Ru'
_chemical_formula_weight         513.76
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-20 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.384(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8160(14)
_cell_length_b                   25.702(5)
_cell_length_c                   12.914(3)
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.24
_cell_volume                     2260.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ShelXle
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35415
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         2.237
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0422P)^2^+1.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4976
_reflns_number_total             5578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01522a2.cif
_cod_data_source_block           RuCB2
_cod_depositor_comments
'Adding full bibliography for 7240394--7240395.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H27 B9 N2 O3.50 Ru'
_cod_database_code               7240394
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91988
_shelx_fab_checksum              42173