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_1557718
_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            'C28 H26 F6 Ir N2 P'
_chemical_formula_weight         727.70
_chemical_name_common            ACC_68_150K
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 111.606(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8944(4)
_cell_length_b                   10.8142(2)
_cell_length_c                   15.7843(4)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      25.8153
_cell_measurement_theta_min      2.4421
_cell_volume                     2522.46(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29918
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    5.423
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0491P)^2^+5.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                4022
_reflns_number_total             4598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jm9b02000_si_003.cif
_cod_data_source_block           02527AnaPizarro
_cod_database_code               1557718
_shelx_res_checksum              31523
_shelx_hkl_checksum              66868