Tuning the Reactivity of Osmium(II) and Ruthenium(II) Arene Complexes under Physiological Conditions
Anna F. A. Peacock; Abraha Habtemariam; Rafael Fernández; Victoria Walland; Francesca P. A. Fabbiani; Simon Parsons; Rhona E. Aird; Duncan I. Jodrell; Peter J. Sadler; Journal of the American Chemical Society 128 (2006) 1739–1748; doi:10.1021/ja055886r

data_4110381
_publ_contact_author_email       S.Parsons@ed.ac.uk
_publ_contact_author_name        'Simon Parsons'
_publ_section_title
;
 Tuning the Reactivity of Osmium(II) and Ruthenium(II) Arene Complexes
 under Physiological Conditions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1739
_journal_page_last               1748
_journal_paper_doi               10.1021/ja055886r
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         '[OsCl(acac)Ph-Ph].0.25MeOH'
_chemical_formula_sum            'C17.25 H18 Cl O2.25 Os'
_chemical_formula_weight         486.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_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            4
_cell_length_a                   8.8029(3)
_cell_length_b                   9.6356(3)
_cell_length_c                   21.9080(7)
_cell_measurement_reflns_used    5085
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1858.26(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_method       'Bruker Smart Apex ccd'
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0524
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14686
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    7.009
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs with mu*R=1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_description       plate
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.432
_refine_diff_density_min         -3.650
_refine_diff_density_rms         0.312
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+33.1381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                3553
_reflns_number_total             4454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055886rsi20051206_094851.cif
_cod_data_source_block           afap09
_cod_database_code               4110381