Disorder-Order Structural Transformation in Electron-Poor Sr3Au8Sn3 Driven by Chemical Bonding Optimization
Qisheng Lin; Jordan Vetter; John D. Corbett; Inorganic Chemistry 52 (2013) 6603–6609; doi:10.1021/ic400626x

data_4335106
_publ_section_title
;
 Disorder-Order Structural Transformation in Electron-Poor Sr3Au8Sn3
 Driven by Chemical Bonding Optimization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6603
_journal_page_last               6609
_journal_paper_doi               10.1021/ic400626x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Au8 Sn3 Sr3'
_chemical_formula_weight         2194.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_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            2
_cell_length_a                   4.6767(8)
_cell_length_b                   9.6459(16)
_cell_length_c                   14.170(2)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.6
_cell_volume                     639.22(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'SMART APEX CCD'
_diffrn_measurement_method       w/
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1965
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    109.483
_exptl_absorpt_correction_T_max  0.114
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    11.402
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.544
_refine_diff_density_min         -3.446
_refine_diff_density_rms         0.613
_refine_ls_extinction_coef       0.00050(8)
_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   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                394
_reflns_number_total             454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400626x_si_002_1.cif
_cod_data_source_block           Sr3Au8Sn3_HT
_cod_original_cell_volume        639.24(18)
_cod_database_code               4335106