Exploring different coordination modes of the first tetradentate NHC/1,2,3-triazole hybrid ligand for group 10 complexes.
Schlagintweit, Jonas F.; Nguyen, Linda; Dyckhoff, Florian; Kaiser, Felix; Reich, Robert M.; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14820–14828; doi:10.1039/c9dt03430g

data_7701319
_publ_section_title
;
 Exploring different coordination modes of the first tetradentate
 NHC/1,2,3-triazole hybrid ligand for group 10 complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14820
_journal_page_last               14828
_journal_paper_doi               10.1039/c9dt03430g
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C74 H92 N20 Ni, 2(F6 P)'
_chemical_formula_sum            'C74 H92 F12 N20 Ni P2'
_chemical_formula_weight         1610.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-08-22 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.837(5)
_cell_angle_beta                 93.258(5)
_cell_angle_gamma                106.980(5)
_cell_formula_units_Z            1
_cell_length_a                   9.9082(15)
_cell_length_b                   11.862(2)
_cell_length_c                   19.211(3)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.2477
_cell_measurement_theta_min      2.5099
_cell_volume                     2128.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73359
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.064
_platon_squeeze_details
;
The unit cell contains 2 disordered molecules of water which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7782
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0414P)^2^+1.6496P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                6144
_reflns_number_total             7782
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9dt03430g2.cif
_cod_data_source_block           compound_4_sq
_cod_original_formula_sum        'C74 H92 F12 N20 Ni1 P2'
_cod_database_code               7701319
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              65951
_shelx_fab_checksum              31986