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_4109879
_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_sum            'H65.5 K18.5 O172.75 P4 W40'
_chemical_formula_weight         11031.25
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   25.956(2)
_cell_length_b                   19.0818(15)
_cell_length_c                   33.801(3)
_cell_measurement_reflns_used    9440
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.25
_cell_volume                     16741(2)
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            229187
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    27.972
_exptl_absorpt_correction_T_max  0.0454
_exptl_absorpt_correction_T_min  0.0324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick, 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.377
_exptl_crystal_description       prism
_exptl_crystal_F_000             19276
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         7.969
_refine_diff_density_min         -9.547
_refine_diff_density_rms         0.597
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(10)
_refine_ls_extinction_coef       0.0000058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         41719
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+1207.9121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                38421
_reflns_number_total             41719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072456nsi20070408_062451.cif
_cod_data_source_block           3
_cod_original_formula_sum        'H65.50 K18.50 O172.75 P4 W40'
_cod_database_code               4109879