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_4079308
_publ_section_title
;
 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         'C27 H32 Au N'
_chemical_formula_sum            'C27 H32 Au N'
_chemical_formula_weight         567.50
_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                79.87(3)
_cell_angle_beta                 78.42(3)
_cell_angle_gamma                84.22(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1567(14)
_cell_length_b                   10.841(2)
_cell_length_c                   15.938(3)
_cell_measurement_reflns_used    5582
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.8225
_cell_measurement_theta_min      3.3679
_cell_volume                     1189.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_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  0.1020
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    6.195
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58935
_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            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
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_platon_squeeze_details
;
;
_refine_diff_density_max         4.419
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+4.1469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                4507
_reflns_number_total             5342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300666j_si_002.cif
_cod_data_source_block           (Ph2Py)AuEt
_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        1189.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079308