Rigid biimidazole ancillary ligands as an avenue to bright deep blue cationic iridium(iii) complexes.
Henwood, Adam F.; Evariste, Sloane; Slawin, Alexandra M. Z.; Zysman-Colman, Eli; Faraday discussions 174 (2014) 165–182; doi:10.1039/c4fd00107a

data_1516610
_publ_section_title
;
 Rigid biimidazole ancillary ligands as an avenue to bright deep blue
 cationic iridium(iii) complexes.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              165
_journal_page_last               182
_journal_paper_doi               10.1039/c4fd00107a
_journal_volume                  174
_journal_year                    2014
_chemical_formula_moiety         'C36 H24 F10 Ir N6 P'
_chemical_formula_sum            'C36 H24 F10 Ir N6 P'
_chemical_formula_weight         953.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 88.64(4)
_cell_angle_gamma                71.81(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1029(17)
_cell_length_b                   12.8618(15)
_cell_length_c                   15.380(3)
_cell_measurement_reflns_used    1574
_cell_measurement_temperature    125
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      25.99
_cell_volume                     1595.8(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0983
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_diffrn_reflns_Laue_measured_fraction_max 0.967
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_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.967
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_diffrn_reflns_theta_min         3.080
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_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_exptl_crystal_size_mid          0.030
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     30
_refine_ls_R_factor_gt           0.1357
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4669
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_cod_data_source_file            c4fd00107a2.cif
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_cod_depositor_comments
'Adding full bibliography for 1516609--1516610.cif.'
_cod_original_cell_volume        1595.7(6)
_cod_database_code               1516610