Intermetallic Compounds with 1D Infinite Tunnels. Syntheses and Structures of AAu4In2 (A = K, Rb)
Bin Li; John D. Corbett; Journal of the American Chemical Society 128 (2006) 12392–12393; doi:10.1021/ja063503z

data_4110911
_publ_section_title
;
 Intermetallic Compounds with 1D Infinite Tunnels. Syntheses and
 Structures of AAu4In2 (A = K, Rb)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12392
_journal_page_last               12393
_journal_paper_doi               10.1021/ja063503z
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Au4 In2 K0.87 Rb0.13'
_chemical_formula_weight         1062.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7032(12)
_cell_length_b                   8.7032(12)
_cell_length_c                   8.3370(17)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     631.49(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            410
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    101.187
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'copper metallic luster'
_exptl_crystal_density_diffrn    11.177
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1741
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.342
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.641
_refine_ls_extinction_coef       0.00022(6)
_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   1.350
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.350
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                158
_reflns_number_total             239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063503zrom20060519_122533_4.cif
_cod_data_source_block           K0.87Rb0.13Au4In2
_cod_database_code               4110911