The series <i>RE</i>~5~Li~2~Sn~7~ (<i>RE</i> = Ce, Pr, Nd, Sm) revisited: crystal structure of <i>RE</i>~5~Li~2{-~<i>x</i>}Sn~7+<i>x~</i> [0 {łeq} <i>x</i> {łeq} 0.03(1)]
Makongo, Julien P. A.; Bobev, Svilen; Acta Crystallographica Section C 70 (2014) 2–6; doi:10.1107/S2053229613029604

data_2019428
_publ_section_title
;
 The series <i>RE</i>~5~Li~2~Sn~7~ (<i>RE</i> = Ce, Pr, Nd, Sm) revisited:
 crystal structure of <i>RE</i>~5~Li~2{-~<i>x</i>}Sn~7+<i>x~</i> [0
 {\/leq} <i>x</i> {\/leq} 0.03(1)]
;
_journal_coeditor_code           KU3114
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2
_journal_page_last               6
_journal_paper_doi               10.1107/S2053229613029604
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Ce5 Li1.97 Sn7.03'
_chemical_formula_moiety         'Ce5 Li1.97 Sn7.03'
_chemical_formula_sum            'Ce5 Li1.97 Sn7.03'
_chemical_formula_weight         1548.38
_chemical_name_systematic
;
Pentacerium dilithium heptastannide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   6.2801(19)
_cell_length_b                   13.845(4)
_cell_length_c                   17.478(5)
_cell_measurement_reflns_used    1036
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.88
_cell_volume                     1519.7(8)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17785
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    25.911
_exptl_absorpt_correction_T_max  0.4238
_exptl_absorpt_correction_T_min  0.2039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2589
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.028
_refine_ls_abs_structure_details 'Flack (1983), 1398 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       0.000102(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                3016
_reflns_number_total             3481
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ku3114sup1.cif
_cod_data_source_block           Ce5Li2Sn7
_cod_database_code               2019428
_cod_database_fobs_code          2019428