Selective Au‒C Cleavage in (C∧N∧C)Au(III) Aryl and Alkyl Pincer Complexes
Smith, Dan A.; Roşca, Dragoş-Adrian; Bochmann, Manfred; Organometallics 31 (2012) 5998–; doi:10.1021/om300666j

data_4079307
_publ_section_title
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 Selective Au--C Cleavage in (C&#x2227;N&#x2227;C)Au(III) Aryl and Alkyl
 Pincer Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5998
_journal_paper_doi               10.1021/om300666j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C33 H32 Au F4 N O2'
_chemical_formula_sum            'C33 H32 Au F4 N O2'
_chemical_formula_weight         747.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.937(5)
_cell_angle_beta                 91.198(5)
_cell_angle_gamma                112.676(7)
_cell_formula_units_Z            2
_cell_length_a                   11.3438(9)
_cell_length_b                   11.7899(7)
_cell_length_c                   13.5826(7)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.3271
_cell_measurement_theta_min      3.4762
_cell_volume                     1482.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23069
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  0.6339
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.582
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     374
_refine_ls_number_reflns         6673
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+5.2418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                5919
_reflns_number_total             6673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300666j_si_002.cif
_cod_data_source_block           226a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1482.90(21)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079307