Exploratory Syntheses and Structures of SrAu4.3In1.7 and CaAg3.5In1.9: Electron-Poor Intermetallics with Diversified Polyanionic Frameworks That Are Derived from the CaAu4In2 Approximant
Qisheng Lin; John D. Corbett; Inorganic Chemistry 50 (2011) 11091–11098; doi:10.1021/ic2016275

data_4326715
_publ_contact_author_address
;Dept. of Chem.
Iowa State University
Ames, IA, 50011
;
_publ_contact_author_email       jcorbett@iastate.edu
_publ_contact_author_name        'John D. Corbett'
_publ_section_title
;
 Exploratory Syntheses and Structures of SrAu4.3In1.7 and CaAg3.5In1.9:
 Electron-Poor Intermetallics with Diversified Polyanionic Frameworks That
 Are Derived from the CaAu4In2 Approximant
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11091
_journal_page_last               11098
_journal_paper_doi               10.1021/ic2016275
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ca25.82 Cd140.99'
_chemical_formula_weight         16862.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/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                120.00
_cell_formula_units_Z            1
_cell_length_a                   20.660(3)
_cell_length_b                   20.660(3)
_cell_length_c                   9.4100(19)
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.14
_cell_volume                     3478.4(10)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22038
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    21.928
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.050
_exptl_crystal_description       irregular
_exptl_crystal_F_000             7275
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.011
_refine_diff_density_max         8.637
_refine_diff_density_min         -4.549
_refine_diff_density_rms         0.355
_refine_ls_extinction_coef       0.000275(15)
_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     98
_refine_ls_number_reflns         1713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0175P)^2^+151.3610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1671
_reflns_number_total             1713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016275_si_002_2.cif
_cod_data_source_block           CaAg3.5In1.9
_cod_database_code               4326715