Potent Half-Sandwich Iridium(III) Anticancer Complexes Containing C(∧)N-Chelated and Pyridine Ligands.
Liu, Zhe; Romero-Canelón, Isolda; Habtemariam, Abraha; Clarkson, Guy J.; Sadler, Peter J.; Organometallics 33 (2014) 5324–5333; doi:10.1021/om500644f

data_4084683
_publ_section_title
;
 Potent Half-Sandwich Iridium(III) Anticancer Complexes Containing
 C(&#x2227;)N-Chelated and Pyridine Ligands.
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5324
_journal_page_last               5333
_journal_paper_doi               10.1021/om500644f
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C36 H39 Ir N3 O, F6 P'
_chemical_formula_sum            'C36 H39 F6 Ir N3 O P'
_chemical_formula_weight         866.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.449(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9010(2)
_cell_length_b                   20.8474(6)
_cell_length_c                   18.7889(4)
_cell_measurement_reflns_used    8162
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.87
_cell_volume                     3417.14(15)
_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      150(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.874
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23299
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    4.021
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0297P)^2^+3.6640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                7558
_reflns_number_total             8664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500644f_si_002.cif
_cod_data_source_block           zl35
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4084683