La~5~Zn~2~Sn
Oshchapovsky, Igor; Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Chumak, Igor; Ehrenberg, Helmut; Acta Crystallographica Section E 67 (2011) i65–; doi:10.1107/S1600536811042413

data_2232444
_publ_section_title
;
 La~5~Zn~2~Sn
;
_journal_coeditor_code           RU2016
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i65
_journal_paper_doi               10.1107/S1600536811042413
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'La5 Zn2 Sn'
_chemical_formula_moiety         'La5 Sn Zn2'
_chemical_formula_sum            'La5 Sn Zn2'
_chemical_formula_weight         944.04
_chemical_name_systematic
;
Pentalanthanum dizinc stannide
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/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                   8.3277(12)
_cell_length_b                   8.3277(12)
_cell_length_c                   14.334(3)
_cell_measurement_reflns_used    1223
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      5.66
_cell_volume                     994.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2006) and VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008), JANA2006 (Petricek <i>et al.</i>,
2006)
and SUPERFLIP (Palatinus & Chapuis, 2007)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9291
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    28.099
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             1580.0
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+16.4322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                346
_reflns_number_total             419
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ru2016.cif
_cod_data_source_block           I
_cod_database_code               2232444
_cod_database_fobs_code          2232444