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_4347019
_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            'C61 H50 B Cl2 Ir N6'
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_computing_cell_refinement
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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_measurement_method       '\w scans'
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_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1657
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            24897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         59.999
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_exptl_absorpt_coefficient_mu    6.430
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.355
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_exptl_absorpt_process_details
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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
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.4698
_exptl_crystal_size_mid          0.0440
_exptl_crystal_size_min          0.0191
_refine_diff_density_max         1.983
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7515
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_refine_ls_R_factor_all          0.1306
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_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^)+(0.0487P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4532
_reflns_number_total             7515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02607_si_004.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5068.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347019
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'Tim Connell from DCM/hexane'
_shelx_res_checksum              42783
_shelx_hkl_checksum              93049