Four Polyanionic Compounds in the K-Au-Ga System: A Case Study in Exploratory Synthesis and of the Art of Structural Analysis
Volodymyr Smetana; John D. Corbett; Gordon J. Miller; Inorganic Chemistry 51 (2012) 1695–1702; doi:10.1021/ic201999u

data_4328186
_publ_section_title
;
 Four Polyanionic Compounds in the K-Au-Ga System: A Case Study in
 Exploratory Synthesis and of the Art of Structural Analysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1695
_journal_page_last               1702
_journal_paper_doi               10.1021/ic201999u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Au4.43 Ga7.57 K2'
_chemical_formula_weight         1478.54
_space_group_IT_number           71
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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            1
_cell_length_a                   4.4070(9)
_cell_length_b                   7.3390(15)
_cell_length_c                   8.6640(17)
_cell_measurement_temperature    293(2)
_cell_volume                     280.22(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            713
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    76.282
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    8.762
_exptl_crystal_F_000             623
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.253
_refine_diff_density_min         -2.078
_refine_diff_density_rms         0.541
_refine_ls_extinction_coef       0.0070(7)
_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   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+1.6303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                202
_reflns_number_total             210
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201999u_si_001_2.cif
_cod_data_source_block           KAu2Ga4
_cod_database_code               4328186