Monitor Mitochondrial Viscosity with Anticancer Phosphorescent Ir(III) Complexes via Two-Photon Lifetime Imaging
Hao, Liang; Li, Zhi-Wei; Zhang, Dong-Yang; He, Liang; Liu, Wen-Ting; Jing, Yang; Tan, Caiping; Ji, Liang-Nian; Mao, Zong-Wan; Chemical Science  (2019) –; doi:10.1039/C8SC04242J

data_1550328
_publ_section_title
;
 Monitor Mitochondrial Viscosity with Anticancer Phosphorescent Ir(III)
 Complexes via Two-Photon Lifetime Imaging
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04242J
_journal_year                    2019
_chemical_formula_moiety         'C47 H38 F6 Ir N2 P3'
_chemical_formula_sum            'C47 H38 F6 Ir N2 P3'
_chemical_formula_weight         1029.90
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-24 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.859(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9747(3)
_cell_length_b                   12.0886(2)
_cell_length_c                   21.1714(4)
_cell_measurement_reflns_used    9480
_cell_measurement_temperature    279(2)
_cell_measurement_theta_max      28.9220
_cell_measurement_theta_min      3.2370
_cell_volume                     4217.91(13)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      279(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28095
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.960
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK scaling algorithm'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+2.5933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8128
_reflns_number_total             9424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04242j3.cif
_cod_data_source_block           A
_cod_original_cell_volume        4217.90(13)
_cod_database_code               1550328
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.569
_shelx_res_checksum              36679