Azo-triazolide bis-cyclometalated Ir(iii) complexes via cyclization of 3-cyanodiarylformazanate ligands.
Mu, Ge; Wen, Zhili; Wu, Judy I-Chia; Teets, Thomas S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3775–3785; doi:10.1039/c9dt03914g

data_7702284
_publ_section_title
;
 Azo-triazolide bis-cyclometalated Ir(iii) complexes via cyclization of
 3-cyanodiarylformazanate ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3775
_journal_page_last               3785
_journal_paper_doi               10.1039/c9dt03914g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C42 H36 Cl6 Ir N7'
_chemical_formula_weight         1043.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-13 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.390(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   17.611(3)
_cell_length_c                   14.610(3)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.31
_cell_volume                     4110.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         1.274
_exptl_absorpt_coefficient_mu    3.679
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.070
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_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9473
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0481P)^2^+10.8851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8663
_reflns_number_total             9473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03914g2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7702284--7702286.cif.'
_cod_original_cell_volume        4110.9(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7702284
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.710
_shelx_res_checksum              10370