Transformation of AeIn4 Indides (Ae = Ba, Sr) into an AeAu2In2 Structure Type Through Gold Substitution
Jing-Cao Dai; John D. Corbett; Inorganic Chemistry 46 (2007) 4592–4598; doi:10.1021/ic070142v

data_4308151
_publ_section_title
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Transformation of AeIn4 Indides (Ae = Ba, Sr) into an AeAu2In2 Structure Type
Through Gold Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4592
_journal_page_last               4598
_journal_paper_doi               10.1021/ic070142v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Au2 Ba In2'
_chemical_formula_weight         760.91
_chemical_name_systematic
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 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   8.7550(18)
_cell_length_b                   4.7120(9)
_cell_length_c                   12.368(3)
_cell_measurement_temperature    293(2)
_cell_volume                     510.22(19)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2984
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    73.623
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            silvery
_exptl_crystal_density_diffrn    9.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.061
_refine_diff_density_max         3.625
_refine_diff_density_min         -4.789
_refine_diff_density_rms         0.856
_refine_ls_extinction_coef       0.0015(3)
_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   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0795P)^2^+19.2861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                628
_reflns_number_total             686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070142v-file001.cif
_cod_data_source_block           baau2in2new
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        510.22(18)
_cod_database_code               4308151