Rational design of NIR-emitting iridium(III) complexes for multimodal phosphorescence imaging of mitochondria under two-photon excitation
Jin, Chengzhi; Guan, Ruilin; Wu, Jing-Heng; Yuan, Bo; Wang, Li-Li; Huang, Juanjuan; Wang, Hui; Ji, Liang-Nian; Chao, Hui; Chem. Commun.  (2017) –; doi:10.1039/C7CC05193J

data_7120607
_publ_section_title
;
 Rational design of NIR-emitting iridium(III) complexes for multimodal
 phosphorescence imaging of mitochondria under two-photon excitation
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC05193J
_journal_year                    2017
_chemical_formula_moiety         'C42 H30 Ir N6, Cl'
_chemical_formula_sum            'C42 H30 Cl Ir N6'
_chemical_formula_weight         846.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2017-01-18 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                99.8240(10)
_cell_angle_beta                 101.6270(10)
_cell_angle_gamma                115.7660(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3299(5)
_cell_length_b                   13.6244(4)
_cell_length_c                   15.0507(5)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.04
_cell_volume                     2305.48(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22627
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.403
_diffrn_reflns_theta_min         3.036
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.984
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.295
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_exptl_transmission_factor_min   0.362
_refine_diff_density_max         4.386
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         10409
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_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0745P)^2^+3.4755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                9242
_reflns_number_total             10409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc05193j2.cif
_cod_data_source_block           a_sq
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_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:
 C28(H28), C27(H27), C29(H29), C26(H26), C11(H11), C14(H14), C12(H12), C2(H2),
 C17(H17), C20(H20), C13(H13), C18(H18), C3(H3), C19(H19), C5(H5), C4(H4),
 C31(H31), C32(H32), C33(H33), C40(H40), C41(H41), C42(H42), C39(H39), C38(H38)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              71425
_shelx_fab_checksum              44590
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'