Pyridyl Gold(I) Alkynyls: A Synthetic, Structural, Spectroscopic, and Computational Study
Kilpin, Kelly J.; Horvath, Raphael; Jameson, Geoffrey B.; Telfer, Shane G.; Gordon, Keith C.; Crowley, James D.; Organometallics 29 (2010) 6186–; doi:10.1021/om1003978

data_4066325
_publ_section_title
;
 Pyridyl Gold(I) Alkynyls: A Synthetic, Structural, Spectroscopic, and
 Computational Study
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6186
_journal_paper_doi               10.1021/om1003978
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C52 H44 Au4 N8'
_chemical_formula_weight         1568.82
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.22
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.15020(10)
_cell_length_b                   13.2177(2)
_cell_length_c                   14.3392(10)
_cell_measurement_temperature    396(2)
_cell_volume                     1153.68(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      396(2)
_diffrn_measured_fraction_theta_full 0.576
_diffrn_measured_fraction_theta_max 0.576
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2232
_diffrn_reflns_av_sigmaI/netI    0.2792
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3256
_diffrn_reflns_theta_full        71.85
_diffrn_reflns_theta_max         71.85
_diffrn_reflns_theta_min         7.50
_exptl_absorpt_coefficient_mu    23.723
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.00074(10)
_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   0.597
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1302
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.581
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                876
_reflns_number_total             1302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1003978_si_002.cif
_cod_data_source_block           kk104_xyz
_cod_database_code               4066325