Heavy-Metal Aromatic and Conjugated Species: Rings, Oligomers, and Chains of Tin in Li9-xEuSn6+x, Li9-xCaSn6+x, Li5Ca7Sn11, Li6Eu5Sn9, LiMgEu2Sn3, and LiMgSr2Sn3
Iliya Todorov; Slavi C. Sevov; Inorganic Chemistry 44 (2005) 5361–5369; doi:10.1021/ic050803t

data_4309296
_publ_section_title
;
Heavy-Metal Aromatic and Conjugated Species: Rings, Oligomers, and Chains
of Tin in Li9-xEuSn6+x, Li9-xCaSn6+x, Li5Ca7Sn11, Li6Eu5Sn9, LiMgEu2Sn3,
and LiMgSr2Sn3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5361
_journal_page_last               5369
_journal_paper_doi               10.1021/ic050803t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         Li5Ca7Sn11
_chemical_formula_sum            'Ca7 Li5 Sn11'
_chemical_formula_weight         1620.85
_chemical_name_common            Li5Ca7Sn11
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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                   4.6665(10)
_cell_length_b                   17.0592(10)
_cell_length_c                   31.6190(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.76
_cell_measurement_theta_min      11.01
_cell_volume                     2517.1(6)
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2269
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.39
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.117
_exptl_absorpt_correction_T_max  0.27764
_exptl_absorpt_correction_T_min  0.21160
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'average of 2 psi-scan reflections'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.607
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       0.000165(6)
_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   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.430
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+23.9592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                953
_reflns_number_total             1287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050803tsi20050518_041554_2.cif
_cod_data_source_block           Li5Ca7Sn11
_cod_database_code               4309296