Transition metal complexes of a bis(carbene) ligand featuring 1,2,4-triazolin-5-ylidene donors: structural diversity and catalytic applications.
Singh, Vivek Kumar; Donthireddy, S. N. R.; Illam, Praseetha Mathoor; Rit, Arnab; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11958–11970; doi:10.1039/d0dt02142c

data_7704952
_publ_section_title
;
 Transition metal complexes of a bis(carbene) ligand featuring
 1,2,4-triazolin-5-ylidene donors: structural diversity and catalytic
 applications.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11958
_journal_page_last               11970
_journal_paper_doi               10.1039/d0dt02142c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C34 H44 Br2 Ir2 N6 [+ solvent]'
_chemical_formula_sum            'C34 H44 Br2 Ir2 N6'
_chemical_formula_weight         1080.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-14 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                77.6670(10)
_cell_angle_beta                 77.973(2)
_cell_angle_gamma                89.973(2)
_cell_formula_units_Z            8
_cell_length_a                   18.0475(6)
_cell_length_b                   18.9017(7)
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_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.31
_cell_volume                     7775.3(5)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_av_unetI/netI     0.1632
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            125576
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.104
_exptl_absorpt_coefficient_mu    8.924
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.243
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1567
_refine_ls_number_reflns         27352
_refine_ls_number_restraints     1778
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+12.0402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13270
_reflns_number_total             27352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02142c2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7704949--7704952.cif.'
_cod_database_code               7704952
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.469
_shelx_res_checksum              46516
_shelx_fab_checksum              5765