Light-Up Mitophagy in Live Cells with Dual-Functional Theranostic Phosphorescent Iridium(III) Complexes.
Chen, Mu-He; Wang, Fang-Xin; Cao, Jian-Jun; Tan, Cai-Ping; Ji, Liang-Nian; Mao, Zong-Wan; ACS applied materials & interfaces 9 (2017) 13304–13314; doi:10.1021/acsami.7b01735

data_4514082
_publ_section_title
;
 Light-Up Mitophagy in Live Cells with Dual-Functional Theranostic
 Phosphorescent Iridium(III) Complexes.
;
_journal_issue                   15
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              13304
_journal_page_last               13314
_journal_paper_doi               10.1021/acsami.7b01735
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C26 H22 Ir N6 S2, F6 P'
_chemical_formula_sum            'C26 H22 F6 Ir N6 P S2'
_chemical_formula_weight         819.79
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.9606(7)
_cell_length_b                   15.2789(12)
_cell_length_c                   34.871(2)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    285.94(10)
_cell_measurement_theta_max      73.8200
_cell_measurement_theta_min      4.7630
_cell_volume                     5839.7(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      285.94(10)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            14253
_diffrn_reflns_theta_full        74.02
_diffrn_reflns_theta_max         74.02
_diffrn_reflns_theta_min         4.77
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.9958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                5055
_reflns_number_total             5764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b01735_si_003.cif
_cod_data_source_block           thpy
_cod_depositor_comments
'Adding full bibliography for 4514081--4514082.cif.'
_cod_original_cell_volume        5839.6(7)
_cod_database_code               4514082
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C25(H25), C16(H16), C10(H10), C26(H26), C1(H1), C19(H19),
 C8(H8), C2(H2), C17(H17), C3(H3), C13(H13), C12(H12), C20(H20), C7(H7)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'