Organometallic Osmium(II) Arene Anticancer Complexes Containing Picolinate Derivatives
Sabine H. van Rijt; Anna F. A. Peacock; Russell D. L. Johnstone; Simon Parsons; Peter J. Sadler; Inorganic Chemistry 48 (2009) 1753–1762; doi:10.1021/ic8020222

data_4301484
_publ_contact_author_email       R.D.L.Johnstone@sms.ed.ac.uk
_publ_contact_author_name        R.D.L.Johnstone
_publ_section_title
;
Organometallic Osmium(II) Arene Anticancer Complexes Containing Picolinate
Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1753
_journal_page_last               1762
_journal_paper_doi               10.1021/ic8020222
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'S.Rijt reaction SVR05'
_chemical_formula_moiety         '[Os(C12H10)(C6H3O2NBr)(Cl)][CHCl3]'
_chemical_formula_sum            'C19 H14 Br Cl4 N O2 Os'
_chemical_formula_weight         700.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             06-11-27
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.783(7)
_cell_angle_beta                 98.387(8)
_cell_angle_gamma                91.757(7)
_cell_formula_units_Z            2
_cell_length_a                   6.8555(8)
_cell_length_b                   11.0638(11)
_cell_length_c                   13.9209(19)
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.60
_cell_volume                     1027.7(2)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelx-97
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Dirdif
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       sphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11370
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.684
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_recrystallization_method
;

Diffusion of diethyl ether into a solution of CHCl3 at ambient temperature in

;
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.917
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3601
_reflns_number_total             4684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8020222_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4301484