A cyclometallated fluorenyl Ir(iii) complex as a potential sensitiser for two-photon excited photodynamic therapy (2PE-PDT).
Boreham, Elizabeth M.; Jones, Lucy; Swinburne, Adam N.; Blanchard-Desce, Mireille; Hugues, Vincent; Terryn, Christine; Miomandre, Fabien; Lemercier, Gilles; Natrajan, Louise S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16127–16135; doi:10.1039/c5dt01855b

data_7036142
_publ_section_title
;
 A cyclometallated fluorenyl Ir(iii) complex as a potential sensitiser for
 two-photon excited photodynamic therapy (2PE-PDT).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16127
_journal_page_last               16135
_journal_paper_doi               10.1039/c5dt01855b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C59 H56 Ir N4, F6 P'
_chemical_formula_sum            'C59 H56 F6 Ir N4 P'
_chemical_formula_weight         1158.24
_chemical_name_common            IrppyL1
_chemical_name_systematic
'Iridium bisphenylpyridine bi-hexyl-5-fluorenyl- 1,10-phenanthroline hexafluorophosphate'
_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             2014-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2015-05-17 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                102.854(6)
_cell_angle_beta                 97.805(5)
_cell_angle_gamma                90.954(5)
_cell_formula_units_Z            4
_cell_length_a                   13.5173(9)
_cell_length_b                   20.6494(13)
_cell_length_c                   20.9242(14)
_cell_measurement_reflns_used    8950
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      72.9280
_cell_measurement_theta_min      2.7520
_cell_volume                     5634.7(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      150.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.759
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
  1 phi    -25.79  332.10   1.9994    7.5000
omega____ theta____ kappa____ phi______ frames
 206.4597   80.0000   73.8669     -     179

  2 phi    -25.79  334.10   1.9994   20.0000
omega____ theta____ kappa____ phi______ frames
 139.2097  113.0000   73.8669     -     180

  3 phi    -25.79  332.10   1.9994   20.0000
omega____ theta____ kappa____ phi______ frames
 170.4094  110.0000   73.8669     -     179

  4 phi   -175.66   48.34   2.0000    7.5000
omega____ theta____ kappa____ phi______ frames
  14.6597  -39.5000   73.8669     -     112

  5 phi    -22.65  323.35   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
 204.2097  111.0000   73.8669     -     173

  6 omega   30.71  218.71   2.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   73.8669  304.2088 94

  7 phi    -19.36  314.53   1.9994   20.0000
omega____ theta____ kappa____ phi______ frames
 197.7097  100.0000   73.8669     -     167

  8 omega  -52.45   47.55   2.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -35.0000   73.8669   29.2100 50

  9 omega   38.21  154.21   2.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   73.8669  154.2094 58

 10 phi    -10.46  205.54   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
  71.2394   90.0000   73.8669     -     108

 11 omega   98.28  216.28   2.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       65.0000   73.8669   89.2094 59

 12 omega  184.21  264.21   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669  109.2094 40

 13 phi    -79.17   -7.17   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
 146.4094  105.5000   73.8669     -     36

 14 omega  -63.89  102.11   2.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -35.0000   73.8669  139.2094 83

 15 omega   82.65  154.65   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669  329.2088 36

 16 omega  148.99  254.99   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   73.8669   24.2094 53

 17 omega   93.48  263.48   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8669  219.2088 85

 18 omega  139.80  255.80   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   73.8669  319.2094 58

 19 omega   92.19  246.19   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669   69.2094 77

 20 omega  107.71  263.71   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8669  189.2081 78

 21 omega   88.71  248.71   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.8669  204.2094 80

 22 omega   79.48  261.48   2.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8669   89.2094 91
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      0.0428144000
_diffrn_orient_matrix_UB_12      0.0265207000
_diffrn_orient_matrix_UB_13      -0.0543479000
_diffrn_orient_matrix_UB_21      -0.0474966000
_diffrn_orient_matrix_UB_22      -0.0611826000
_diffrn_orient_matrix_UB_23      -0.0523137000
_diffrn_orient_matrix_UB_31      -0.0957887000
_diffrn_orient_matrix_UB_32      0.0377222000
_diffrn_orient_matrix_UB_33      -0.0114822000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1387
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_laue_measured_fraction_full 0.759
_diffrn_reflns_laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61607
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         58.933
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, hexane, acetone'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.335
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.169
_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     1273
_refine_ls_number_reflns         15463
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+123.4473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2906
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10228
_reflns_number_total             15463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01855b2.cif
_cod_data_source_block           xlsn85new_sq
_cod_depositor_comments          'Adding full bibliography for 7036142.cif.'
_cod_original_cell_volume        5634.7(6)
_cod_database_code               7036142
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'Ir2 C120 H100 N16 O3 P2 F12'
_reflns_odcompleteness_completeness 94.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              12603
_shelx_fab_checksum              87527
_olex2_submission_special_instructions 'No special instructions were received'