Luminescent Iridium(III) Cyclometalated Complexes with 1,2,3-Triazole "Click" Ligands.
Connell, Timothy U.; White, Jonathan M.; Smith, Trevor A.; Donnelly, Paul S.; Inorganic chemistry 55 (2016) 2776–2790; doi:10.1021/acs.inorgchem.5b02607

data_4347015
_publ_section_title
;
 Luminescent Iridium(III) Cyclometalated Complexes with 1,2,3-Triazole
 &quot;Click&quot; Ligands.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2776
_journal_page_last               2790
_journal_paper_doi               10.1021/acs.inorgchem.5b02607
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C39 H27 B Cl9 F8 Ir N6'
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_space_group_name_Hall           '-P 1'
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_cell_length_c                   14.6535(8)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
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_diffrn_measured_fraction_theta_full 0.990
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_diffrn_reflns_av_R_equivalents  0.0587
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_diffrn_reflns_theta_max         67.486
_diffrn_reflns_theta_min         3.768
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.370
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_exptl_absorpt_correction_T_min  0.75276
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       prism
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.1660
_exptl_crystal_size_mid          0.0754
_exptl_crystal_size_min          0.0428
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.151
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0259P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6739
_reflns_number_total             7972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02607_si_007.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2236.5(2)
_cod_database_code               4347015
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'Tims NMR sample repeated on new crystal'
_shelx_res_checksum              50865
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