Gold(III) six-membered N^C^N pincer complexes: synthesis, structure, reactivity and theoretical calculations.
Alesso, Giuseppe; Cinellu, Maria Agostina; Stoccoro, Sergio; Zucca, Antonio; Minghetti, Giovanni; Manassero, Carlo; Rizzato, Silvia; Swang, Ole; Ghosh, Manik Kumer; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10293–10304; doi:10.1039/c0dt00705f

data_7702882
_publ_section_title
;
 Gold(III) six-membered N^C^N pincer complexes: synthesis, structure,
 reactivity and theoretical calculations.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10293
_journal_page_last               10304
_journal_paper_doi               10.1039/c0dt00705f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C18 H15 Au Cl F6 N2 P'
_chemical_formula_weight         636.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             09-12-05
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                90
_cell_angle_beta                 101.343(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5120(4)
_cell_length_b                   11.9014(4)
_cell_length_c                   17.2639(7)
_cell_measurement_reflns_used    5555
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1916.20(13)
_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      150
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'APEX (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       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         127
_exptl_absorpt_coefficient_mu    7.949
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.143
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.014
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_cod_data_source_file            c0dt00705f.txt
_cod_data_source_block           compound_3[PF6]
_cod_original_cell_volume        1916.2(1)
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7702882
_diffrn_reflns_number_total      10043
_diffrn_reflns_number_independent 4289
_r_int                           0.0215
_total_number_of_frames          750
_time_per_frame_seconds          10
_frame_width_degrees             0.40
_detector_sample_distance_cm     6.00
_conventional_r1_(i>2\s(i))      0.026
_reflections_with_i>2\s(i)       3658
_refine_diff_density_esd         0.264