Biophysical characterisation, antitumor activity and MOF encapsulation of a half-sandwich ruthenium(ii) mitoxantronato system
Rojas, S.; Quartapelle-Procopio, E.; Carmona, F. J.; Romero, M. A.; Navarro, J. A. R.; Barea, E.; J. Mater. Chem. B 2 (2014) 2473–; doi:10.1039/C3TB21455A

data_7239582
_publ_section_title
;
 Biophysical characterisation, antitumor activity and MOF encapsulation of
 a half-sandwich ruthenium(ii) mitoxantronato system
;
_journal_issue                   17
_journal_name_full               'J. Mater. Chem. B'
_journal_page_first              2473
_journal_paper_doi               10.1039/C3TB21455A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C46.5 H50 Cl2.5 N4 O8.5 Ru2'
_chemical_formula_weight         1091.67
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.570(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9534(17)
_cell_length_b                   15.4403(12)
_cell_length_c                   29.153(2)
_cell_measurement_reflns_used    5497
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      20.4985
_cell_measurement_theta_min      2.36
_cell_volume                     9369.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8475
_diffrn_reflns_theta_full        19.78
_diffrn_reflns_theta_max         19.78
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.845
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4444
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.817
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         8475
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1666
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          7.030
_refine_ls_shift/su_mean         0.127
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+307.2314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2766
_reflns_number_gt                4958
_reflns_number_total             8475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3tb21455a.txt
_cod_data_source_block           eb05zra2n
_cod_original_cell_volume        9369.9(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C46.50 H50 Cl2.50 N4 O8.50 Ru2'
_cod_database_code               7239582