When two are better than one: bright phosphorescence from non-stereogenic dinuclear iridium(iii) complexes.
Daniels, Ruth E.; Culham, Stacey; Hunter, Michael; Durrant, Marcus C.; Probert, Michael R.; Clegg, William; Williams, J. A. Gareth; Kozhevnikov, Valery N.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6949–6962; doi:10.1039/c6dt00881j

data_7038772
_publ_section_title
;
 When two are better than one: bright phosphorescence from non-stereogenic
 dinuclear iridium(iii) complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6949
_journal_page_last               6962
_journal_paper_doi               10.1039/c6dt00881j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C76 H80 Cl2 F8 Ir2 N6 O2'
_chemical_formula_sum            'C76 H80 Cl2 F8 Ir2 N6 O2'
_chemical_formula_weight         1716.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2016-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.589(3)
_cell_length_b                   20.589(3)
_cell_length_c                   34.721(5)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.21
_cell_volume                     12747(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2014/7 and local programs'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            149879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.706
_diffrn_reflns_theta_min         1.107
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    2.965
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5124
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane and methanol'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
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_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+86.0783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9776
_reflns_number_total             13393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00881j2.cif
_cod_data_source_block           vnk93
_cod_depositor_comments          'Adding full bibliography for 7038772.cif.'
_cod_original_cell_volume        12747(4)
_cod_database_code               7038772
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.470
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              46881
_shelx_fab_checksum              61186