Tuning the Hydrolytic Aqueous Chemistry of Osmium Arene Complexes with N,O-Chelating Ligands to Achieve Cancer Cell Cytotoxicity
Anna F. A. Peacock; Simon Parsons; Peter J. Sadler; Journal of the American Chemical Society 129 (2007) 3348–3357; doi:10.1021/ja068335p

data_4109183
_publ_contact_author_email       a.f.a.peacock@sms.chem.ed.ac.uk
_publ_contact_author_name        'Anna Peacock'
_publ_section_title
;
 Tuning the Hydrolytic Aqueous Chemistry of Osmium Arene Complexes with
 N,O-Chelating Ligands to Achieve Cancer Cell Cytotoxicity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3348
_journal_page_last               3357
_journal_paper_doi               10.1021/ja068335p
_journal_volume                  129
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H27 F6 N6 O3 Os1 P1'
_chemical_formula_sum            'C23 H27 F6 N6 O3 Os P'
_chemical_formula_weight         770.67
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-09-25
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0626(3)
_cell_length_b                   8.49080(10)
_cell_length_c                   16.3786(3)
_cell_measurement_reflns_used    9593
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2650.99(7)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51151
_diffrn_reflns_theta_full        30.022
_diffrn_reflns_theta_max         30.022
_diffrn_reflns_theta_min         2.137
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.951
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.08
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.7572
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7637
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000281
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + 0.00 + 0.00P] 
where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0805
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0805
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                6082
_reflns_number_total             7657
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.23114(10)
_oxford_structure_analysis_title 'pna21 in Pna2(1)'
_cod_data_source_file            ja068335prom20061121_054812.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C23 H27 F6 N6 O3 Os1 P1'
_cod_database_code               4109183