Synthesis and structural characterization of the new compound UEr2O2S3 and the evidence for the old compound U2ErO2S3
Raw, Adam D.; Ibers, James A.; Journal of Solid State Chemistry 187 (2012) 282–285; doi:10.1016/j.jssc.2011.12.040

data_1563032
_publ_section_title
;
 Synthesis and structural characterization of the new compound UEr2O2S3
 and the evidence for the old compound U2ErO2S3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              282
_journal_page_last               285
_journal_paper_doi               10.1016/j.jssc.2011.12.040
_journal_volume                  187
_journal_year                    2012
_chemical_formula_sum            'Er2 O2 S3 U'
_chemical_formula_weight         700.73
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7876(4)
_cell_length_b                   3.7876(4)
_cell_length_c                   20.7971(19)
_cell_measurement_temperature    100(2)
_cell_volume                     298.35(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0081
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2054
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    55.881
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.146
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plates'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.0025(3)
_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   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0141
_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^)+(0.0183P)^2^+5.2740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                133
_reflns_number_total             133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-187-282.cif
_cod_data_source_block           UEr2O2S3
_cod_original_sg_symbol_H-M      'I 4 / m m m'
_cod_database_code               1563032