Terbium (lithium zinc) distannide, TbLi~1{‒~<i>x</i>}Zn~<i>x~</i>Sn~2~ (<i>x</i> = 0.2)
Stetskiv, Andrij; Tarasiuk, Ivan; Rozdzynska-Kielbik, Beata; Oshchapovsky, Igor; Pavlyuk, Volodymyr; Acta Crystallographica Section E 68 (2012) i16–; doi:10.1107/S1600536812002103

data_2233434
_publ_section_title
;
 Terbium (lithium zinc) distannide, TbLi~1{--~<i>x</i>}Zn~<i>x~</i>Sn~2~
 (<i>x</i> = 0.2)
;
_journal_coeditor_code           FI2120
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i16
_journal_paper_doi               10.1107/S1600536812002103
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Tb Li0.8 Zn0.2 Sn2'
_chemical_formula_moiety         'Li0.8 Sn2 Tb Zn0.2'
_chemical_formula_sum            'Li0.8 Sn2 Tb Zn0.2'
_chemical_formula_weight         414.85
_chemical_name_systematic        'terbium (lithium zinc) distannide'
_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_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                   4.4495(7)
_cell_length_b                   17.699(3)
_cell_length_c                   4.3978(7)
_cell_measurement_reflns_used    261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      4.61
_cell_volume                     346.33(10)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1198
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.552
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    7.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             693.6
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.145
_refine_diff_density_min         -2.644
_refine_ls_extinction_coef       0.0039(4)
_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   1.189
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+2.6711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                190
_reflns_number_total             261
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fi2120.cif
_cod_data_source_block           I
_cod_original_cell_volume        346.33(9)
_cod_database_code               2233434
_cod_database_fobs_code          2233434