Ba<i>Ln</i>~2~Se~4~ (<i>Ln</i> = Er, Tm and Yb)
Bugaris, Daniel E.; Ibers, James A.; Acta Crystallographica Section C 65 (2009) i60–i62; doi:10.1107/S0108270109030571

data_2017317
_publ_section_title
;
 Ba<i>Ln</i>~2~Se~4~ (<i>Ln</i> = Er, Tm and Yb)
;
_journal_coeditor_code           SQ3208
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i60
_journal_page_last               i62
_journal_paper_doi               10.1107/S0108270109030571
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Ba Tm2 Se4'
_chemical_formula_moiety         '2(Se2 Tm), Ba'
_chemical_formula_sum            'Ba Se4 Tm2'
_chemical_formula_weight         791.04
_chemical_name_systematic
;
Barium dithulium tetraselenide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   12.605(3)
_cell_length_b                   4.1311(8)
_cell_length_c                   14.919(3)
_cell_measurement_reflns_used    5096
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.73
_cell_volume                     776.9(3)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2008)'
_computing_publication_material  'SHELXTL or SHELXL97 (Sheldrick, 2008a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008a)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8761
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    46.283
_exptl_absorpt_correction_T_max  0.1779
_exptl_absorpt_correction_T_min  0.0211
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
face indexed (SADABS; Sheldrick, 2008b)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.355
_refine_ls_extinction_coef       0.00248(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0176
_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^)+(0.02Fo^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                1041
_reflns_number_total             1070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3208.cif
_cod_data_source_block           II
_cod_database_code               2017317
_cod_database_fobs_code          2017317