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_4109181
_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_formula_moiety         'C16 H18 Cl1 N1 O2 Os1'
_chemical_formula_sum            'C16 H18 Cl N O2 Os'
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 99.521(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1041(7)
_cell_length_b                   15.0060(9)
_cell_length_c                   10.2928(6)
_cell_measurement_reflns_used    7803
_cell_measurement_temperature    150
_cell_measurement_theta_max      60
_cell_measurement_theta_min      5
_cell_volume                     1539.12(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27251
_diffrn_reflns_theta_full        28.246
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_min         2.422
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.461
_exptl_absorpt_correction_T_max  0.3059
_exptl_absorpt_correction_T_min  0.2811
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.07
_refine_diff_density_min         -2.36
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001170
_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         0.0873
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0873
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3497
_reflns_number_total             4287
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2663(2)
_oxford_structure_analysis_title 'ps6030 in P2(1)/n'
_cod_data_source_file            ja068335prom20061121_054739.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C16 H18 Cl1 N1 O2 Os1'
_cod_database_code               4109181