The low-temperature form of calcium gold stannide, CaAuSn
Lin, Qisheng; Corbett, John D.; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S205322961401612X

data_2019618
_publ_section_title
;
 The low-temperature form of calcium gold stannide, CaAuSn
;
_journal_coeditor_code           FN3175
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961401612X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Ca Au Sn'
_chemical_formula_sum            'Au Ca Sn'
_chemical_formula_weight         355.74
_chemical_name_systematic
;
Calcium gold stannide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           44
_space_group_name_Hall           'I 2 -2'
_space_group_name_H-M_alt        'I m m 2'
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5261(7)
_cell_length_b                   7.1356(11)
_cell_length_c                   7.8147(11)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.178
_cell_measurement_theta_min      3.867
_cell_volume                     252.39(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            769
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.178
_diffrn_reflns_theta_min         3.867
_exptl_absorpt_coefficient_mu    69.576
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    9.362
_exptl_crystal_description       irregular
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.851
_refine_ls_abs_structure_details 'Refined as an inversion twin (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_coef       0.0072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         330
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0360P)^2^+7.6305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                326
_reflns_number_total             330
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3175sup1.cf
_cod_data_source_block           I
_cod_database_code               2019618
_cod_database_fobs_code          2019618
_shelx_hkl_checksum              46215
_shelx_res_checksum              60153
_shelxl_version_number           .2013