Ca4Au10In3: synthesis, structure, and bonding analysis. The chemical and electronic transformations from the isotypic Zr7Ni10 intermetallic.
Lin, Qisheng; Corbett, John D.; Inorganic chemistry 46 (2007) 8722–8727; doi:10.1021/ic700995e

data_4339495
_publ_section_title
;
 Ca4Au10In3: synthesis, structure, and bonding analysis. The chemical and
 electronic transformations from the isotypic Zr7Ni10 intermetallic.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8722
_journal_page_last               8727
_journal_paper_doi               10.1021/ic700995e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Au10 In3, 4(Ca)'
_chemical_formula_sum            'Au10 Ca4 In3'
_chemical_formula_weight         2474.45
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                   13.729(4)
_cell_length_b                   10.050(3)
_cell_length_c                   10.160(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.97
_cell_volume                     1401.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5362
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Smart Apex CCD'
_exptl_absorpt_coefficient_mu    110.442
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    11.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.341
_refine_diff_density_min         -3.834
_refine_diff_density_rms         0.816
_refine_ls_extinction_coef       0.00021(2)
_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   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0382P)^2^+100.9580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                802
_reflns_number_total             875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700995e-file003.cif
_cod_data_source_block           Ca4Au10In3
_cod_original_cell_volume        1401.8(6)
_cod_database_code               4339495