Contrasting Anticancer Activity of Half-Sandwich Iridium(III) Complexes Bearing Functionally Diverse 2-Phenylpyridine Ligands.
Millett, Adam J.; Habtemariam, Abraha; Romero-Canelón, Isolda; Clarkson, Guy J.; Sadler, Peter J.; Organometallics 34 (2015) 2683–2694; doi:10.1021/acs.organomet.5b00097

data_1518897
_publ_section_title
;
 Contrasting Anticancer Activity of Half-Sandwich Iridium(III) Complexes
 Bearing Functionally Diverse 2-Phenylpyridine Ligands.
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2683
_journal_page_last               2694
_journal_paper_doi               10.1021/acs.organomet.5b00097
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C21 H22 Cl F Ir N'
_chemical_formula_sum            'C21 H22 Cl F Ir N'
_chemical_formula_weight         535.05
_chemical_name_systematic
; 
 ? 
;
_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                 92.8873(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.37197(9)
_cell_length_b                   15.71819(18)
_cell_length_c                   13.73371(17)
_cell_measurement_reflns_used    18397
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.75
_cell_volume                     1804.96(4)
_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 0.938
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27902
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    7.558
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+1.3190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                5310
_reflns_number_total             5624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00097_si_002.cif
_cod_data_source_block           am7
_cod_depositor_comments
'Adding full bibliography for 1518897--1518898.cif.'
_cod_original_cell_volume        1804.95(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1518897