Contrasting Reactivity and Cancer Cell Cytotoxicity of Isoelectronic Organometallic Iridium(III) Complexes
Zhe Liu; Luca Salassa; Abraha Habtemariam; Ana M. Pizarro; Guy J. Clarkson; Peter J. Sadler; Inorganic Chemistry 50 (2011) 5777–5783; doi:10.1021/ic200607j

data_4325440
_publ_section_title
;
 Contrasting Reactivity and Cancer Cell Cytotoxicity of Isoelectronic
 Organometallic Iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5777
_journal_page_last               5783
_journal_paper_doi               10.1021/ic200607j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C29.5 H35 Cl3 Ir O4 n7'
_chemical_formula_weight         850.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.7310(14)
_cell_angle_beta                 67.6432(14)
_cell_angle_gamma                88.3673(13)
_cell_formula_units_Z            2
_cell_length_a                   11.00314(16)
_cell_length_b                   12.2976(2)
_cell_length_c                   13.3976(2)
_cell_measurement_reflns_used    24069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      3.19
_cell_volume                     1628.35(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26334
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    4.392
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.945
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7968
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+0.9873P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                7490
_reflns_number_total             7968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200607j_si_002.cif
_cod_data_source_block           zl26
_cod_original_formula_sum        'C29.50 H35 Cl3 Ir n7 O4'
_cod_database_code               4325440