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_4109877
_publ_section_title
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 Terminal Gold-Oxo Complexes
;
_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
'(K 1+)15,(H 1+)2, [Au (O) (H2 O) P2 W18 O68 17-], 25(H2 O1)'
_chemical_formula_sum            'Au H54 K15 O95 P2 W18'
_chemical_formula_weight         5729.14
_chemical_name_systematic
;

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;
_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                   28.594(4)
_cell_length_b                   31.866(4)
_cell_length_c                   38.241(5)
_cell_measurement_reflns_used    8022
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.19
_cell_volume                     34844(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            118464
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    26.219
_exptl_absorpt_correction_T_max  0.0773
_exptl_absorpt_correction_T_min  0.0586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.368
_exptl_crystal_description       prism
_exptl_crystal_F_000             40640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.508
_refine_diff_density_min         -8.046
_refine_diff_density_rms         0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         10902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2410
_reflns_number_gt                9547
_reflns_number_total             10902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072456nsi20070408_062344.cif
_cod_data_source_block           1
_cod_original_cell_volume        34844(7)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4109877