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_4066324
_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            'C30 H30 Au2 N4'
_chemical_formula_weight         840.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.54
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.470
_cell_length_b                   5.913
_cell_length_c                   15.385
_cell_measurement_temperature    293(2)
_cell_volume                     2694.861
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37013
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    10.901
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_refine_diff_density_max         18.023
_refine_diff_density_min         -17.853
_refine_diff_density_rms         1.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.428
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.428
_refine_ls_R_factor_all          0.2317
_refine_ls_R_factor_gt           0.2291
_refine_ls_shift/su_max          3.044
_refine_ls_shift/su_mean         0.094
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+3463.7529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5419
_refine_ls_wR_factor_ref         0.5435
_reflns_number_gt                4696
_reflns_number_total             4964
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om1003978_si_002.cif
_cod_data_source_block           kk22a
_cod_original_cell_volume        2694.9
_cod_database_code               4066324