The binary tin-rich lanthanum stannides La2Sn5 and La3Sn7—A structural and bond theoretical study
Dürr, Ines; Schwarz, Michael; Röhr, Caroline; Journal of Solid State Chemistry 184 (2011) 2220–2230; doi:10.1016/j.jssc.2011.06.035

data_1563210
_publ_section_title
;
 The binary tin-rich lanthanum stannides La2Sn5 and La3Sn7---A structural
 and bond theoretical study
;
_journal_issue                   8
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2220
_journal_page_last               2230
_journal_paper_doi               10.1016/j.jssc.2011.06.035
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'La3 Sn7'
_chemical_formula_weight         1247.56
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m m m'
_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                   4.592(4)
_cell_length_b                   26.19(2)
_cell_length_c                   4.681(5)
_cell_measurement_temperature    293(2)
_cell_volume                     563.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.2954
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1905
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    52.552
_exptl_crystal_density_diffrn    14.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084
_refine_diff_density_max         9.558
_refine_diff_density_min         -5.646
_refine_diff_density_rms         2.216
_refine_ls_extinction_coef       0.0000(5)
_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   1.441
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.441
_refine_ls_R_factor_all          0.3058
_refine_ls_R_factor_gt           0.2713
_refine_ls_shift/su_max          2.698
_refine_ls_shift/su_mean         0.112
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4275
_refine_ls_wR_factor_ref         0.4543
_reflns_number_gt                137
_reflns_number_total             329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-2220.cif
_cod_data_source_block           La3Sn7
_cod_original_cell_volume        563.0(8)
_cod_database_code               1563210