Molecular and electronic structure of cyclic trinuclear gold(i) carbeniate complexes: insights for structure/luminescence/conductivity relationships.
McDougald, Jr, Roy N; Chilukuri, Bhaskar; Jia, Huiping; Perez, Michael R.; Rabaâ, Hassan; Wang, Xiaoping; Nesterov, Vladimir N.; Cundari, Thomas R.; Gnade, Bruce E.; Omary, Mohammad A.; Inorganic chemistry 53 (2014) 7485–7499; doi:10.1021/ic500808q

data_4340065
_publ_section_title
;
 Molecular and electronic structure of cyclic trinuclear gold(i)
 carbeniate complexes: insights for structure/luminescence/conductivity
 relationships.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7485
_journal_page_last               7499
_journal_paper_doi               10.1021/ic500808q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C21 H36 Au3 N3 O3'
_chemical_formula_sum            'C21 H36 Au3 N3 O3'
_chemical_formula_weight         969.43
_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                62.098(2)
_cell_angle_beta                 85.009(2)
_cell_angle_gamma                72.600(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0763(11)
_cell_length_b                   12.0289(15)
_cell_length_c                   12.6926(16)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.36
_cell_volume                     1166.3(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13517
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    18.849
_exptl_absorpt_correction_T_max  0.6819
_exptl_absorpt_correction_T_min  0.1630
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin-needle
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.591
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0239P)^2^+6.9464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                3347
_reflns_number_total             4851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500808q_si_005.cif
_cod_data_source_block           Au3(cPeN=COMe)3
_cod_depositor_comments
'Adding full bibliography for 4340065--4340068.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340065