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_4109881
_publ_contact_author_address     ' ?'
_publ_contact_author_email       ajschultz@anl.gov
_publ_contact_author_fax         1(630)2523465
_publ_contact_author_name        'Schultz, Arthur J.'
_publ_contact_author_phone       1(630)2524163
_publ_section_title
;
 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            'Au0.88 H20 K12.5 O80 P2 W18'
_chemical_formula_weight         5332.90
_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'
_audit_author_name               'Paula M. B. Piccoli'
_audit_creation_date             2006-06-30T13:37
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-06-30T13:37  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   28.721(18)
_cell_length_b                   31.61(4)
_cell_length_c                   39.159(14)
_cell_measurement_reflns_used    10155
_cell_measurement_temperature    30
_cell_volume                     35551(5)
_computing_cell_refinement       'LATCON (local program)'
_computing_data_collection
;
IPNS SCD time-of-flight neutron Laue diffractometer   (Schultz <i>et al.</i>,
1984)
;
_computing_data_reduction        'ANVRED (local program)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_diffrn_ambient_temperature      30
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device_type  'IPNS single crystal diffractometer'
_diffrn_measurement_method       'Time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           'neutron, white beam'
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10155
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_reflns_theta_max         'not applicable to TOF Laue technique'
_diffrn_reflns_theta_min         'not applicable to TOF Laue technique'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '0.540 + 0.405\l cm^-1'
_exptl_absorpt_correction_T_max  0.9133
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(IPNS ANVRED; local program'
_exptl_crystal_colour            orange
_exptl_crystal_description       block
_exptl_crystal_size_max          4
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          1
_exptl_crystal_size_rad          1.53
_pd_block_id
2006-06-30T13:37|AU-OXO_phase1|Paula_M._B._Piccoli||
_pd_phase_name                   'au-oxo at 30 K'
_refine_ls_extinction_coef       1.2(1)E-03
_refine_ls_extinction_method     'B-C type 1 Lorentzian'
_refine_ls_goodness_of_fit_all   2.99
_refine_ls_goodness_of_fit_ref   2.99
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.99
_refine_ls_R_factor_all          0.193
_refine_ls_R_factor_gt           0.186
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'calc w=1/[\sFo^2 + (0.002*Fo^2)^2]^2'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.104
_reflns_d_resolution_high        0.996
_reflns_d_resolution_low         7.884
_reflns_limit_h_max              17
_reflns_limit_h_min              -28
_reflns_limit_k_max              31
_reflns_limit_k_min              -28
_reflns_limit_l_max              20
_reflns_limit_l_min              -38
_reflns_number_gt                2986
_reflns_number_total             3435
_reflns_threshold_expression     I>3u(I)
_cod_data_source_file            ja072456nsi20070624_042644.cif
_cod_data_source_block           AU-OXO_phase_1
_cod_original_cell_volume        35555(51)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'Au0.88 H20 K12.50 O80 P2 W18'
_cod_database_code               4109881
_cod_database_fobs_code          4109881