Reactivity of 1,3-bis(2-pyridyl)benzene, N⁁CH⁁N, with gold(iii) chlorides: salts, adducts and cyclometalated pincer derivatives. Crystal and molecular structures of [HN⁁CH⁁N][AuCl4], [Au(N⁁C⁁N)Cl][PF6] and [Au(N⁁C⁁N)Cl(PPh3)2][PF6]
Stoccoro, Sergio; Alesso, Giuseppe; Cinellu, Maria Agostina; Minghetti, Giovanni; Zucca, Antonio; Manassero, Mario; Manassero, Carlo; Dalton Transactions  (2009) 3467–3477; doi:10.1039/b822842f

data_7001147
_publ_section_title
;
 Reactivity of 1,3-bis(2-pyridyl)benzene, N&#x2041;CH&#x2041;N, with
 gold(iii) chlorides: salts, adducts and cyclometalated pincer
 derivatives. Crystal and molecular structures of
 [HN&#x2041;CH&#x2041;N][AuCl4], [Au(N&#x2041;C&#x2041;N)Cl][PF6] and
 [Au(N&#x2041;C&#x2041;N)Cl(PPh3)2][PF6]
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3467
_journal_page_last               3477
_journal_paper_doi               10.1039/b822842f
_journal_year                    2009
_chemical_formula_sum            'C53 H43 Au Cl3 F6 N2 P3'
_chemical_formula_weight         1218.19
_chemical_name_common            (Au(N$C!N)Cl(PPh3)2)(PF6)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             08-10-11
_audit_creation_method           'from The Personal SDP version 2.1.1'
_audit_update_record
;
2009-02-15 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8738(9)
_cell_length_b                   16.5750(10)
_cell_length_c                   19.6092(12)
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    115
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     4834.3(5)
_computing_cell_refinement       'APEX II (Bruker)'
_computing_data_collection       'APEX II (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement
' Full-matrix least-squares (The Personal SDP, 1991)'
_computing_structure_solution
' SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP'
_diffrn_ambient_temperature      115
_diffrn_measurement_device       'APEX II (Bruker)'
_diffrn_measurement_method       omega
_diffrn_radiation_detector       'APEX II CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         289
_exptl_absorpt_coefficient_mu    3.363
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.426
_exptl_crystal_size_min          0.415
_refine_diff_density_max         2.102
_refine_diff_density_min         -0.932
_refine_ls_goodness_of_fit_all   0.949
_refine_ls_goodness_of_fit_obs   0.949
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_cod_data_source_file            b822842f.txt
_cod_data_source_block           compound_6.CH2Cl2
_cod_database_code               7001147
_diffrn_reflns_number_total      58803
_diffrn_reflns_number_independent 12496
_r_int                           0.0346
_total_number_of_frames          1440
_time_per_frame_seconds          10
_frame_width_degrees             0.50
_detector_sample_distance_cm     6.00
_conventional_r1_(i>2\s(i))      0.021
_reflections_with_i>2\s(i)       11393
_refine_diff_density_esd         0.252