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_2019430
_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          'Nd5 Li1.99 Sn7.01'
_chemical_formula_moiety         'Nd5 Li1.99 Sn7.01'
_chemical_formula_sum            'Li1.99 Nd5 Sn7.01'
_chemical_formula_weight         1567.03
_chemical_name_systematic
;
Pentaneodymium 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                   6.2109(6)
_cell_length_b                   13.6894(14)
_cell_length_c                   17.2868(17)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.79
_cell_volume                     1469.8(3)
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0282
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9538
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    28.939
_exptl_absorpt_correction_T_max  0.5953
_exptl_absorpt_correction_T_min  0.2549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2626
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.510
_refine_ls_abs_structure_details 'Flack (1983), 875 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.00041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0360P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                2538
_reflns_number_total             2715
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ku3114sup1.cif
_cod_data_source_block           Nd5Li2Sn7
_cod_database_code               2019430