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_7702285
_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            'C44 H34 Ir N7 S2'
_chemical_formula_weight         917.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 105.6130(10)
_cell_angle_gamma                90
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_cell_length_b                   13.7393(10)
_cell_length_c                   18.9988(14)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.23
_cell_volume                     3781.2(5)
_computing_cell_refinement       '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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_limit_l_max       24
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.593
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_exptl_absorpt_coefficient_mu    3.684
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.674
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_refine_diff_density_rms         0.085
_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         8759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7783
_reflns_number_total             8759
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7702284--7702286.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7702285
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