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_1518898
_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
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_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
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_cell_angle_alpha                90.00
_cell_angle_beta                 93.1162(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   15.70747(16)
_cell_length_c                   13.83772(14)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.75
_cell_measurement_theta_min      2.78
_cell_volume                     1795.86(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 0.998
_diffrn_measured_fraction_theta_max 0.955
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54733
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.33
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    7.596
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_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0221P)^2^+1.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                5686
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00097_si_002.cif
_cod_data_source_block           am8
_cod_depositor_comments
'Adding full bibliography for 1518897--1518898.cif.'
_cod_original_cell_volume        1795.86(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1518898