Strategy to Optimize the Biological Activity of Arene Ruthenium Metalla-Assemblies
Garci, Amine; Dobrov, Anatoly A.; Riedel, Tina; Orhan, Ersin; Dyson, Paul J.; Arion, Vladimir B.; Therrien, Bruno; Organometallics 33 (2014) 3813–; doi:10.1021/om5005176

data_4084007
_publ_section_title
;
 Strategy to Optimize the Biological Activity of Arene Ruthenium
 Metalla-Assemblies
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3813
_journal_paper_doi               10.1021/om5005176
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C26 H38 Cl2 N2 O4 Ru2'
_chemical_formula_sum            'C26 H38 Cl2 N2 O4 Ru2'
_chemical_formula_weight         715.62
_chemical_name_systematic
; 
miu~2~diethyl-1,2-diazenato(2-)-kappaN,kappaN'-dicarboxylate-kappaO,kappaO'-dichlorido-
bis(eta^6^-p-cymene)-di-ruthenium(II) 
;
_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                71.004(3)
_cell_angle_beta                 70.609(4)
_cell_angle_gamma                65.188(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5335(5)
_cell_length_b                   9.4426(5)
_cell_length_c                   10.4007(6)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.43
_cell_volume                     700.39(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34585
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.303
_exptl_absorpt_correction_T_max  0.8807
_exptl_absorpt_correction_T_min  0.7993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                2761
_reflns_number_total             3188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5005176_si_001.cif
_cod_data_source_block           ANDO839
_cod_depositor_comments
'Adding full bibliography for 4084007--4084008.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084007