Barium dierbium(III) tetrasulfide
Mesbah, Adel; Stojko, Wojciech; Ibers, James. A; Acta Crystallographica Section E 69 (2013) i17–; doi:10.1107/S1600536813003541

data_2237449
_publ_section_title
;
 Barium dierbium(III) tetrasulfide
;
_journal_coeditor_code           BR2222
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i17
_journal_paper_doi               10.1107/S1600536813003541
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Ba Er2 S4'
_chemical_formula_moiety         'Ba Er2 S4'
_chemical_formula_sum            'Ba Er2 S4'
_chemical_formula_weight         600.10
_chemical_name_common            BaEr2S4
_chemical_name_systematic
;
Barium dierbium(III) tetrasulfide
;
_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                   12.1455(3)
_cell_length_b                   3.98840(10)
_cell_length_c                   14.3837(4)
_cell_measurement_reflns_used    8150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.3
_cell_volume                     696.76(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9866
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    30.529
_exptl_absorpt_correction_T_max  0.5278
_exptl_absorpt_correction_T_min  0.0839
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.461
_refine_diff_density_min         -2.577
_refine_ls_extinction_coef       0.00257(16)
_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   1.866
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.866
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc 1/[s^2^(Fo^2^)+(0.0192Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                1196
_reflns_number_total             1207
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2222.cif
_cod_data_source_block           I
_cod_database_code               2237449
_cod_database_fobs_code          2237449