Derivation of Structure-Activity Relationships from the Anticancer Properties of Ruthenium(II) Arene Complexes with 2-Aryldiazole Ligands.
Martínez-Alonso, Marta; Busto, Natalia; Jalón, Félix A; Manzano, Blanca R.; Leal, José M; Rodríguez, Ana M; García, Begoña; Espino, Gustavo; Inorganic chemistry 53 (2014) 11274–11288; doi:10.1021/ic501865h

data_4341295
_publ_section_title
;
 Derivation of Structure-Activity Relationships from the Anticancer
 Properties of Ruthenium(II) Arene Complexes with 2-Aryldiazole Ligands.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11274
_journal_page_last               11288
_journal_paper_doi               10.1021/ic501865h
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C28 H30 N8 O Ru, 2(F6 P), 0.5(H2 O)'
_chemical_formula_sum            'C28 H31 F12 N8 O1.5 P2 Ru'
_chemical_formula_weight         894.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.3600(10)
_cell_angle_beta                 78.1130(10)
_cell_angle_gamma                71.2350(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2531(8)
_cell_length_b                   10.9702(10)
_cell_length_c                   18.7620(16)
_cell_measurement_reflns_used    8789
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.351
_cell_measurement_theta_min      2.204
_cell_volume                     1762.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'WINGX v1.70 (Farrugia, 1999)'
_computing_publication_material  'WINGX v1.70 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.8315
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+0.9344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                5584
_reflns_number_total             6168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501865h_si_002.cif
_cod_data_source_block           5cPF62
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341290--4341296.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H31 F12 N8 O1.50 P2 Ru'
_cod_database_code               4341295