Towards New Coordination Modes of 1,2,3-Triazolylidene: Controlled by the Nature of 1st Metalation in a Heteroditopic Bis-NHC Ligand
Rit, Arnab; Illam, Praseetha Mathoor; Tiwari, Chandra Shekhar; Chemical Science  (2022) –; doi:10.1039/D2SC05024B

data_1567828
_publ_section_title
;
 Towards New Coordination Modes of 1,2,3-Triazolylidene: Controlled by the
 Nature of 1st Metalation in a Heteroditopic Bis-NHC Ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC05024B
_journal_year                    2022
_chemical_formula_moiety         '2(C25 H32 I Ir N5), 2(I), H2 O'
_chemical_formula_sum            'C50 H66 I4 Ir2 N10 O'
_chemical_formula_weight         1715.12
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                95.693(2)
_cell_angle_beta                 98.9580(10)
_cell_angle_gamma                94.414(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1579(3)
_cell_length_b                   12.7784(3)
_cell_length_c                   22.2614(5)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.84
_cell_measurement_theta_min      3.49
_cell_volume                     2827.66(13)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70001
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.957
_diffrn_reflns_theta_max         66.957
_diffrn_reflns_theta_min         3.491
_exptl_absorpt_coefficient_mu    26.465
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.548
_refine_diff_density_min         -2.479
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         10047
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+52.0581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7056
_reflns_number_total             10047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05024b2.cif
_cod_data_source_block           PR15
_cod_database_code               1567828
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.109
_shelx_estimated_absorpt_t_max   0.177
_shelx_res_checksum              94142
_shelx_hkl_checksum              54220