Synthesis of tetra- and octa-aurated heteroaryl complexes towards probing aromatic indoliums
Jun Yuan; Tingting Sun; Xin He; Ke An; Jun Zhu; Liang Zhao; Nature Communications 7 (2016) 11489–; doi:10.1038/ncomms11489

data_1548164
_publ_section_title
;
 Synthesis of tetra- and octa-aurated heteroaryl complexes towards probing
 aromatic indoliums
;
_journal_name_full               'Nature Communications'
_journal_page_first              11489
_journal_paper_doi               10.1038/ncomms11489
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C63 H56 Au3 B Cl3 F4 N P3 Si'
_chemical_formula_weight         1732.15
_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
_cell_angle_alpha                67.55(3)
_cell_angle_beta                 89.98(3)
_cell_angle_gamma                89.81(3)
_cell_formula_units_Z            2
_cell_length_a                   10.506(2)
_cell_length_b                   16.748(3)
_cell_length_c                   19.375(4)
_cell_measurement_reflns_used    14053
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.7553
_cell_measurement_theta_min      1.9385
_cell_volume                     3150.7(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34289
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    7.241
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2931
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod-like
_exptl_crystal_F_000             1658
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.325
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         11087
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+8.4775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                10099
_reflns_number_total             11087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms11489-3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3150.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548164