Synthesis and properties of gold alkene complexes. Crystal structure of [Au(bipy(oXyl))(eta(2)-CH(2)=CHPh)](PF(6)) and DFT calculations on the model cation [Au(bipy)(eta(2)-CH(2)=CH(2))](+).
Cinellu, Maria A.; Minghetti, Giovanni; Cocco, Fabio; Stoccoro, Sergio; Zucca, Antonio; Manassero, Mario; Arca, Massimiliano; Dalton transactions (Cambridge, England : 2003)  (2006) 5703–5716; doi:10.1039/b610657a

data_7007799
_publ_section_title
;
 Synthesis and properties of gold alkene complexes. Crystal structure
 of [Au(bipy(oXyl))(eta(2)-CH(2)=CHPh)](PF(6)) and DFT calculations on
 the model cation [Au(bipy)(eta(2)-CH(2)=CH(2))](+).
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5703
_journal_page_last               5716
_journal_paper_doi               10.1039/b610657a
_journal_year                    2006
_chemical_formula_sum            'C27 H26 Au Cl2 F6 N2 P'
_chemical_formula_weight         791.36
_chemical_name_common            (Au(bipyOxyl)(CH2=CHPh))(PF6)CH2Cl2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             06-06-17
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                90
_cell_angle_beta                 108.48(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.011(1)
_cell_length_b                   13.445(1)
_cell_length_c                   14.603(1)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    150
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2795.2(4)
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_collection       'SMART (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_measurement_device       'SMART (Bruker)'
_diffrn_measurement_method       omega
_diffrn_radiation_detector       'SMART 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       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_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         581
_exptl_absorpt_coefficient_mu    5.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.157
_refine_ls_goodness_of_fit_all   0.984
_refine_ls_goodness_of_fit_obs   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_cod_data_source_file            b610657a.txt
_cod_data_source_block           compound_3e(PF6)CH2Cl2
_cod_original_cell_volume        2795.3(3)
_cod_database_code               7007799
_diffrn_reflns_number_total      42473
_diffrn_reflns_number_independent 6102
_r_int                           0.0293
_total_number_of_frames          2770
_time_per_frame_seconds          15
_frame_width_degrees             0.30
_detector_sample_distance_cm     4.00
_conventional_r1_(i>2\s(i))_(5373_reflections) 0.019
_refine_diff_density_esd         0.142