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_4328187
_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            'Au6.16 Ga3.84 K2'
_chemical_formula_weight         1559.24
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-07-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.078(2)
_cell_length_b                   8.4864(17)
_cell_length_c                   5.5686(11)
_cell_measurement_temperature    293(2)
_cell_volume                     523.52(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1519
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    96.382
_exptl_absorpt_correction_T_max  0.001
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    9.892
_exptl_crystal_F_000             1287
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.866
_refine_diff_density_min         -2.547
_refine_diff_density_rms         0.587
_refine_ls_extinction_coef       0
_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   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                313
_reflns_number_total             355
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201999u_si_001_3.cif
_cod_data_source_block           KAu3Ga2
_cod_original_cell_volume        523.51(18)
_cod_database_code               4328187