Phosphorescent Excited State of [Au2{(Ph2Sb)2O}3]2+: Jahn-Teller Distortion at Only One Gold(I) Center
Vilma R. Bojan; Eduardo J. Fernández; Antonio Laguna; José M. López-de-Luzuriaga; Miguel Monge; M. Elena Olmos; Cristian Silvestru; Journal of the American Chemical Society 127 (2005) 11564–11565; doi:10.1021/ja053237+

data_4111874
_publ_section_title
;
 Phosphorescent Excited State of [Au2{(Ph2Sb)2O}3]2+: Jahn-Teller
 Distortion at Only One Gold(I) Center
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11564
_journal_page_last               11565
_journal_paper_doi               10.1021/ja053237+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C74 H65 Au2 Cl2 O11.5 Sb6'
_chemical_formula_weight         2333.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.9957(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2180(2)
_cell_length_b                   25.1883(4)
_cell_length_c                   22.2129(4)
_cell_measurement_reflns_used    9015
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      5.13
_cell_volume                     7950.2(2)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski and Minor,1997)'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski and Minor,1997)'
_computing_molecular_graphics    'ORTEP-III for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  ' Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w-scan'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26579
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    5.803
_exptl_absorpt_correction_T_max  0.5945
_exptl_absorpt_correction_T_min  0.3248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_description       'rhomboidal prism'
_exptl_crystal_F_000             4396
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8319
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0401P)^2^+7.3516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                5960
_reflns_number_total             8319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0532372Bsi20050524_043032.cif
_cod_data_source_block           ele73n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' 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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C74 H65 Au2 Cl2 O11.50 Sb6'
_cod_database_code               4111874