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_4347018
_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            'C44 H32 B F4 Ir N6'
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_cell_measurement_reflns_used    18470
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
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_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.293
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.681
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_exptl_crystal_size_min          0.0798
_refine_diff_density_max         1.827
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
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_refine_ls_number_reflns         16998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+1.2127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13689
_reflns_number_total             16998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02607_si_003.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347018
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58193
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