Rational Design of Highly Cytotoxic η6-Arene β-Diketiminato−Ruthenium Complexes
Phillips, Andrew D.; Zava, Olivier; Scopelitti, Rosario; Nazarov, Alexey A.; Dyson, Paul J.; Organometallics 29 (2010) 417–; doi:10.1021/om900991b

data_4063461
_publ_contact_author_address
;Faculte des sciences de base
Institut de Chimie Moleculaire et Biologique
EPFL-BCH, CH-1015 Lausanne, Switzerland 
;
_publ_contact_author_email       paul.dyson@epfl.ch
_publ_contact_author_fax         '+41 21 69 39885'
_publ_contact_author_name        'Paul J. Dyson'
_publ_contact_author_phone       '+41 21 69 39854'
_publ_section_title
;
 Rational Design of Highly Cytotoxic \h6-Arene
 \b-Diketiminato&#x2212;Ruthenium Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              417
_journal_paper_doi               10.1021/om900991b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C23 H23 Cl N2 Ru'
_chemical_formula_sum            'C23 H23 Cl N2 Ru'
_chemical_formula_weight         463.95
_chemical_name_common            BzRu(Cl)PhNacNac
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0093(5)
_cell_length_b                   17.815(3)
_cell_length_c                   18.282(4)
_cell_measurement_reflns_used    222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.550
_cell_measurement_theta_min      3.047
_cell_volume                     3911.4(11)
_computing_cell_refinement
'Dirax/lsq (Duisenberg A.J.M., Nonius B.V., 1989-2000)'
_computing_data_collection
'Collect (Hooft, R.W.W., 1998. Nonius B.V., 1997-2000)'
_computing_data_reduction        'EvalCCD (Hooft R.W.W., Nonius B.V., 1998)'
_computing_molecular_graphics
'Diamond 3.2 (Brandenburg, K., Crystal Impact GbR, 2009)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick G.M., Bruker AXS, 1997)'
_computing_structure_solution
'SHELXS-97 (Sheldrick G.M., Bruker AXS, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Apex II 95mm CCD camera'
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonus KappaCCD with \k-goniostat'
_diffrn_measurement_method       'squential \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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            71488
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Bruker Nonius Area Dector Scaling and Absorption Correction
 SADABS 2.10 (Bruker, 2003)
 based on an algorithm described by
 R.H. Blessing, Acta Cryst. (1995), a51, 33-38
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0129P)^2^+6.6635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2720
_reflns_number_total             3443
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om900991b_si_001.cif
_cod_data_source_block           adp510
_cod_original_cell_volume        3911.4(10)
_cod_database_code               4063461