Terminal Gold-Oxo Complexes
Rui Cao; Travis M. Anderson; Paula M. B. Piccoli; Arthur J. Schultz; Thomas F. Koetzle; Yurii V. Geletii; Elena Slonkina; Britt Hedman; Keith O. Hodgson; Kenneth I. Hardcastle; Xikui Fang; Martin L. Kirk; Sushilla Knottenbelt; Paul Kögerler; Djamaladdin G. Musaev; Keiji Morokuma; Masashi Takahashi; Craig L. Hill; Journal of the American Chemical Society 129 (2007) 11118–11133; doi:10.1021/ja072456n

data_4109880
_publ_section_title
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 Terminal Gold-Oxo Complexes
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11118
_journal_page_last               11133
_journal_paper_doi               10.1021/ja072456n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety
'(K9 1+), (H8 1+), (Au (O) (O H2) P2 W18 O68 17-), 23.5(H2 O)'
_chemical_formula_sum            'Au H57 K9 O93.5 P2 W18'
_chemical_formula_weight         5473.56
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.605(5)
_cell_length_b                   31.857(5)
_cell_length_c                   38.273(6)
_cell_measurement_reflns_used    3207
_cell_measurement_temperature    96(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.19
_cell_volume                     34877(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1047
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56777
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    25.904
_exptl_absorpt_correction_T_max  0.0518
_exptl_absorpt_correction_T_min  0.0302
_exptl_absorpt_correction_type   'multi-scan and face indexing'
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.170
_exptl_crystal_description       prism
_exptl_crystal_F_000             38672
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.28
_refine_diff_density_max         5.597
_refine_diff_density_min         -4.029
_refine_diff_density_rms         0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         10822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                6941
_reflns_number_total             10822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072456nsi20070408_062518.cif
_cod_data_source_block           1fs
_cod_original_cell_volume        34876(10)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'H57 Au K9 O93.50 P2 W18'
_cod_database_code               4109880