Silver(i), gold(i) and palladium(ii) complexes of a NHC-pincer ligand with an aminotriazine core: a comparison with pyridyl analogues.
Vaughan, Jamila; Carter, Damien J.; Rohl, Andrew L.; Ogden, Mark I.; Skelton, Brian W.; Simpson, Peter V.; Brown, David H.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1484–1495; doi:10.1039/c5dt04213e

data_7037482
_publ_section_title
;
 Silver(i), gold(i) and palladium(ii) complexes of a NHC-pincer ligand
 with an aminotriazine core: a comparison with pyridyl analogues.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1484
_journal_page_last               1495
_journal_paper_doi               10.1039/c5dt04213e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C54 H58 Au2 N10, 2(C24 H20 B)'
_chemical_formula_sum            'C102 H98 Au2 B2 N10'
_chemical_formula_weight         1879.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-12T13:06:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4178(2)
_cell_length_b                   17.8673(3)
_cell_length_c                   17.5027(2)
_cell_measurement_reflns_used    18389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9466
_cell_measurement_theta_min      3.7697
_cell_volume                     4122.73(10)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., 1999)'
_computing_publication_material  'WinGX Farrugia, L. J., 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_orient_matrix_UB_11      0.0071277732
_diffrn_orient_matrix_UB_12      -0.0325856086
_diffrn_orient_matrix_UB_13      -0.0215012545
_diffrn_orient_matrix_UB_21      0.0530839395
_diffrn_orient_matrix_UB_22      0.0023769355
_diffrn_orient_matrix_UB_23      0.013655858
_diffrn_orient_matrix_UB_31      -0.0048200149
_diffrn_orient_matrix_UB_32      -0.0225345325
_diffrn_orient_matrix_UB_33      0.0324334668
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.1192
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51745
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         32.041
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    3.611
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
      CrysAlisPro, Oxford Diffraction Ltd.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   0.667
_exptl_transmission_factor_min   0.507
_refine_diff_density_max         2.516
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         13579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                9061
_reflns_number_total             13579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04213e2.cif
_cod_data_source_block           dbb12a
_cod_depositor_comments
'Adding full bibliography for 7037477--7037482.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7037482
_shelx_res_checksum              93027
_shelx_hkl_checksum              30321