Ligand influence in the selective gold-mediated synthesis of allenes (gold-NHC complexes)
Pierrick Nun; Sylvain Gaillard; Alexandra Slawin; Steven P. Nolan; Chem.Commun. 46 (2010) 9113–; doi:10.1039/c0cc03071f

data_7105719
_publ_section_title
;
 Ligand influence in the selective gold-mediated synthesis of allenes
 (gold-NHC complexes)
;
_journal_name_full               Chem.Commun.
_journal_page_first              9113
_journal_paper_doi               10.1039/c0cc03071f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C28 H36 Au N3,2(C H Cl3)'
_chemical_formula_sum            'C30 H38 Au Cl6 N3'
_chemical_formula_weight         850.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.80(5)
_cell_angle_beta                 88.93(7)
_cell_angle_gamma                77.34(6)
_cell_formula_units_Z            2
_cell_length_a                   10.415(8)
_cell_length_b                   12.852(5)
_cell_length_c                   15.096(8)
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.6584
_cell_measurement_theta_min      2.3420
_cell_volume                     1834(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1630
_diffrn_reflns_av_sigmaI/netI    0.2763
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11540
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    4.471
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         3.686
_refine_diff_density_min         -4.849
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.1346
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2898
_refine_ls_wR_factor_ref         0.3484
_reflns_number_gt                3190
_reflns_number_total             6431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03071F.TXT
_cod_data_source_block           snsg21
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1834.0(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105719