Non-palindromic (C^C^D) gold(III) pincer complexes are not accessible by intramolecular oxidative addition of biphenylenes - an experimental and quantum chemical study.
Feuerstein, Wolfram; Breher, Frank; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9754–9767; doi:10.1039/d1dt00953b

data_7707640
_publ_section_title
;
 Non-palindromic (C^C^D) gold(III) pincer complexes are not accessible by
 intramolecular oxidative addition of biphenylenes - an experimental and
 quantum chemical study.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9754
_journal_page_last               9767
_journal_paper_doi               10.1039/d1dt00953b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C17 H14 Au Cl N2'
_chemical_formula_sum            'C17 H14 Au Cl N2'
_chemical_formula_weight         478.733
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-09
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                83.91(3)
_cell_angle_beta                 67.45(3)
_cell_angle_gamma                88.61(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5300(17)
_cell_length_b                   9.0320(18)
_cell_length_c                   10.772(2)
_cell_measurement_reflns_used    15298
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.05
_cell_volume                     762.0(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10302
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9996
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.06
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.822
_exptl_absorpt_correction_T_max  0.4671
_exptl_absorpt_correction_T_min  0.2859
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Stoe & Cie, X-RED, version 1.28b: Program for data reduction and absorptioncorrection, Stoe &CieGmbH, Darmatadt, Germany, 2005.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       irregular
_exptl_crystal_F_000             449.634
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.7079
_refine_diff_density_min         -1.6635
_refine_diff_density_rms         0.1661
_refine_ls_d_res_high            0.8301
_refine_ls_d_res_low             9.8938
_refine_ls_goodness_of_fit_ref   1.0453
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    25
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0453
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.6049P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2720
_reflns_number_total             2783
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00953b2.cif
_cod_data_source_block           hw_a_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7707636--7707640.cif.'
_cod_database_code               7707640
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C11(H11), C14(H14), C4(H4), C8(H8), C3(H3), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c)
;
_olex2_exptl_crystal_mounting_method 'glas needle'
_olex2_submission_original_sample_id WF-063
_olex2_submission_special_instructions 'No special instructions were received'