Crystal structure of barium distannide, BaSn2
Sung-Jin Kim; Thomas F. Fässler; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 325–; doi:

data_8102994
_publ_section_title
;
 Crystal structure of barium distannide, BaSn2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              325
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'Ba Sn2'
_chemical_formula_weight         374.72
_chemical_name_systematic
; 
 barium distannide 
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_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                   4.652(2)
_cell_length_b                   4.652(2)
_cell_length_c                   5.546(4)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      3.66
_cell_volume                     103.94(10)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd.,
 Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
 (compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd.,
 Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
 (compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd.,
 Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
 (compiled Mar 23 2006,23:39:28)
;
_computing_molecular_graphics    'Diamond 3.1f'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford-Diffraction Excalibur3 CCD Detector'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1519
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    21.040
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd.,
 Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
 (compiled Mar 23 2006,23:39:28)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.327
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.061(4)
_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   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0025P)^2^+1.3811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                102
_reflns_number_total             118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409958.cff
_cod_data_source_block           global
_cod_original_cell_volume        103.95(11)
_cod_original_sg_symbol_H-M      P-3m1
_cod_database_code               8102994