In Search of Cyclohexane-like Sn612-: Synthesis of Li2Ln5Sn7 (Ln = Ce, Pr, Sm, Eu) with an Open-Chain Heptane-like Sn716- Instead
Iliya Todorov; Slavi C. Sevov; Inorganic Chemistry 46 (2007) 4044–4048; doi:10.1021/ic062390h

data_4307876
_publ_section_title
;
In Search of Cyclohexane-like Sn612-: Synthesis of Li2Ln5Sn7 (Ln = Ce, Pr,
Sm, Eu) with an Open-Chain Heptane-like Sn716- Instead
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4044
_journal_page_last               4048
_journal_paper_doi               10.1021/ic062390h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         Li2Ce5Sn7
_chemical_formula_sum            'Ce5 Li2 Sn7'
_chemical_formula_weight         1545.31
_chemical_name_common            Li2Ce5Sn7
_chemical_name_systematic
; 
 ? 
;
_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                   6.2772(7)
_cell_length_b                   13.8384(9)
_cell_length_c                   17.4663(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.27
_cell_measurement_theta_min      7.87
_cell_volume                     1517.2(2)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977
_computing_data_collection       CAD4_(Enraf-Nonius,_1977
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10554
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         2.33
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.909
_exptl_absorpt_correction_T_max  0.30357
_exptl_absorpt_correction_T_min  0.20172
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'average of six psi-scan reflections'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       bar
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.783
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.426
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.00605(15)
_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   1.229
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0340P)^2^+0.1256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                2554
_reflns_number_total             2649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062390hsi20061214_091400.cif
_cod_data_source_block           Li2Ce5Sn7
_cod_database_code               4307876