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_4084008
_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         'C30 H46 Cl2 N2 O6 Ru2'
_chemical_formula_sum            'C30 H46 Cl2 N2 O6 Ru2'
_chemical_formula_weight         803.73
_chemical_name_systematic
; 
miu~2~N,N'-bis[2-(2-hydroxyethoxy)ethyl]ethanediamidato(2-)-kappaN,kappaN'-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                96.056(3)
_cell_angle_beta                 93.256(2)
_cell_angle_gamma                95.327(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0000(5)
_cell_length_b                   9.1532(5)
_cell_length_c                   9.3851(6)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.28
_cell_volume                     763.76(8)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27442
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.8885
_exptl_absorpt_correction_T_min  0.8393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.6104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                3373
_reflns_number_total             3508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5005176_si_001.cif
_cod_data_source_block           ando984
_cod_depositor_comments
'Adding full bibliography for 4084007--4084008.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4084008