A novel phosphorescent iridium(III) complex bearing donor-acceptor-type o−carboranylated ligand for endocellular hypoxia imaging
Li, Xiang; Yin, Yongheng; Gao, Pengli; Li, Weijie; Yan, Hong; Lu, Changsheng; Zhao, Qiang; Dalton Trans.  (2017) –; doi:10.1039/C7DT03097E

data_7044233
_publ_section_title
;
 A novel phosphorescent iridium(III) complex bearing donor-acceptor-type
 o&#x2212;carboranylated ligand for endocellular hypoxia imaging
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03097E
_journal_year                    2017
_chemical_formula_sum            'C44 H29 F10 Ir N5 P'
_chemical_formula_weight         1040.89
_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
_audit_update_record
;
2017-07-25 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9043(10)
_cell_length_b                   25.937(2)
_cell_length_c                   14.6262(11)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      2
_cell_volume                     4621.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  duo
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10988
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.931
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.657
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.656
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0420
_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^)+(0.1163P)^2^+10.8477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                7112
_reflns_number_total             10988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03097e2.cif
_cod_data_source_block           99
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7044233