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_7240395
_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 O Ru'
_chemical_formula_sum            'C15 H23 B9 N2 O Ru'
_chemical_formula_weight         445.71
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-29 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.301(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.589(2)
_cell_length_b                   11.463(2)
_cell_length_c                   14.575(2)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.33
_cell_volume                     1959.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_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  0.0272
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.836
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.362576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2.10 bruker 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0391P)^2^+0.7638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3786
_reflns_number_total             4534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01522a2.cif
_cod_data_source_block           RuCB1
_cod_depositor_comments
'Adding full bibliography for 7240394--7240395.cif.'
_cod_original_cell_volume        1959.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240395
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30550