Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly Potent Anticancer Agents.
Carrasco, Ana C.; Rodríguez-Fanjul, Vanessa; Habtemariam, Abraha; Pizarro, Ana M.; Journal of medicinal chemistry  (2020) –; doi:10.1021/acs.jmedchem.9b02000

data_1557717
_publ_section_title
;
 Structurally Strained Half-Sandwich Iridium(III) Complexes As Highly
 Potent Anticancer Agents.
;
_journal_name_full               'Journal of medicinal chemistry'
_journal_paper_doi               10.1021/acs.jmedchem.9b02000
_journal_year                    2020
_chemical_formula_sum            'C27.75 H28.75 Cl2.25 F6 Ir N2 P'
_chemical_formula_weight         807.21
_chemical_name_common            ACC_73_150K
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                81.1829(16)
_cell_angle_beta                 82.9683(14)
_cell_angle_gamma                87.8789(15)
_cell_formula_units_Z            2
_cell_length_a                   8.8214(2)
_cell_length_b                   12.8110(4)
_cell_length_c                   13.5282(4)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      25.6134
_cell_measurement_theta_min      2.6314
_cell_volume                     1499.15(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51300
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    4.765
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             787
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.116
_refine_diff_density_max         2.779
_refine_diff_density_min         -1.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+12.4114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                5195
_reflns_number_total             5499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jm9b02000_si_004.cif
_cod_data_source_block           02559AnaMPizarro
_cod_database_code               1557717
_shelx_res_checksum              71622
_shelx_hkl_checksum              39244