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_1567826
_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         'C20 H22 Au Br2.59 Cl0.41 N6 Pd'
_chemical_formula_sum            'C20 H22 Au Br2.59 Cl0.41 N6 Pd'
_chemical_formula_weight         871.30
_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
;
2022-05-31 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                83.517(2)
_cell_angle_beta                 83.226(2)
_cell_angle_gamma                88.824(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2856(4)
_cell_length_b                   12.0023(6)
_cell_length_c                   12.6741(6)
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      31.51
_cell_measurement_theta_min      3.00
_cell_volume                     1243.56(10)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51560
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.800
_exptl_absorpt_coefficient_mu    10.840
_exptl_absorpt_correction_T_max  0.6842
_exptl_absorpt_correction_T_min  0.3425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.327
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             813
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0418P)^2^+11.5644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4057
_reflns_number_total             4327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05024b2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               1567826
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.293
_shelx_estimated_absorpt_t_max   0.410
_shelx_res_checksum              94822
_shelx_hkl_checksum              85705