#------------------------------------------------------------------------------
#$Date: 2021-06-01 11:55:51 +0300 (Tue, 01 Jun 2021) $
#$Revision: 265648 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563032
loop_
_publ_author_name
'Raw, Adam D.'
'Ibers, James A.'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0183P)²+5.2740P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.0000 0.18862(2) 0.0050(2) Uani 0.50 8 d SP . .
Er1 Er 0.0000 0.0000 0.18862(2) 0.0050(2) Uani 0.50 8 d SP . .
Er2 Er 0.0000 0.0000 0.5000 0.0065(3) Uani 1 16 d S . .
S3 S 0.0000 0.0000 0.37202(13) 0.0064(6) Uani 1 8 d S . .
S4 S 0.0000 0.0000 0.0000 0.0135(9) Uani 1 16 d S . .
O1 O 0.0000 0.5000 0.2500 0.0065(15) Uani 1 8 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 U1 O1 71.796(9) 25 .
O1 U1 O1 112.036(19) 25 25_455
O1 U1 O1 71.796(9) . 25_455
O1 U1 O1 71.796(9) 25 1_545
O1 U1 O1 112.036(19) . 1_545
O1 U1 O1 71.796(9) 25_455 1_545
O1 U1 S3 140.23(2) 25 25_445
O1 U1 S3 140.23(2) . 25_445
O1 U1 S3 73.00(4) 25_455 25_445
O1 U1 S3 73.00(4) 1_545 25_445
O1 U1 S3 73.00(4) 25 25
O1 U1 S3 73.00(4) . 25
O1 U1 S3 140.23(2) 25_455 25
O1 U1 S3 140.23(2) 1_545 25
S3 U1 S3 129.57(10) 25_445 25
O1 U1 S3 140.23(2) 25 25_455
O1 U1 S3 73.00(4) . 25_455
O1 U1 S3 73.00(4) 25_455 25_455
O1 U1 S3 140.23(2) 1_545 25_455
S3 U1 S3 79.54(4) 25_445 25_455
S3 U1 S3 79.54(4) 25 25_455
O1 U1 S3 73.00(4) 25 25_545
O1 U1 S3 140.23(2) . 25_545
O1 U1 S3 140.23(2) 25_455 25_545
O1 U1 S3 73.00(4) 1_545 25_545
S3 U1 S3 79.54(4) 25_445 25_545
S3 U1 S3 79.54(4) 25 25_545
S3 U1 S3 129.57(10) 25_455 25_545
O1 U1 Er1 35.898(5) 25 25
O1 U1 Er1 35.898(5) . 25
O1 U1 Er1 92.221(16) 25_455 25
O1 U1 Er1 92.221(16) 1_545 25
S3 U1 Er1 161.59(5) 25_445 25
S3 U1 Er1 68.84(5) 25 25
S3 U1 Er1 107.09(3) 25_455 25
S3 U1 Er1 107.09(3) 25_545 25
O1 U1 U1 35.898(5) 25 25
O1 U1 U1 35.898(5) . 25
O1 U1 U1 92.221(16) 25_455 25
O1 U1 U1 92.221(16) 1_545 25
S3 U1 U1 161.59(5) 25_445 25
S3 U1 U1 68.84(5) 25 25
S3 U1 U1 107.09(3) 25_455 25
S3 U1 U1 107.09(3) 25_545 25
Er1 U1 U1 0.000(9) 25 25
O1 U1 U1 35.898(5) 25 25_545
O1 U1 U1 92.221(16) . 25_545
O1 U1 U1 92.221(16) 25_455 25_545
O1 U1 U1 35.898(5) 1_545 25_545
S3 U1 U1 107.09(3) 25_445 25_545
S3 U1 U1 107.09(3) 25 25_545
S3 U1 U1 161.59(5) 25_455 25_545
S3 U1 U1 68.84(5) 25_545 25_545
Er1 U1 U1 61.570(12) 25 25_545
U1 U1 U1 61.570(12) 25 25_545
O1 U1 U1 92.221(16) 25 25_455
O1 U1 U1 35.898(5) . 25_455
O1 U1 U1 35.898(5) 25_455 25_455
O1 U1 U1 92.221(16) 1_545 25_455
S3 U1 U1 107.09(3) 25_445 25_455
S3 U1 U1 107.09(3) 25 25_455
S3 U1 U1 68.84(5) 25_455 25_455
S3 U1 U1 161.59(5) 25_545 25_455
Er1 U1 U1 61.570(12) 25 25_455
U1 U1 U1 61.570(12) 25 25_455
U1 U1 U1 92.74(2) 25_545 25_455
S3 Er2 S3 180.0 . 17_556
S3 Er2 S4 90.0 . 9
S3 Er2 S4 90.0 17_556 9
S3 Er2 S4 90.0 . 9_445
S3 Er2 S4 90.0 17_556 9_445
S4 Er2 S4 180.0 9 9_445
S3 Er2 S4 90.0 . 9_455
S3 Er2 S4 90.0 17_556 9_455
S4 Er2 S4 90.0 9 9_455
S4 Er2 S4 90.0 9_445 9_455
S3 Er2 S4 90.0 . 9_545
S3 Er2 S4 90.0 17_556 9_545
S4 Er2 S4 90.0 9 9_545
S4 Er2 S4 90.0 9_445 9_545
S4 Er2 S4 180.0 9_455 9_545
S3 Er2 Er2 90.0 . 1_455
S3 Er2 Er2 90.0 17_556 1_455
S4 Er2 Er2 135.0 9 1_455
S4 Er2 Er2 45.0 9_445 1_455
S4 Er2 Er2 45.0 9_455 1_455
S4 Er2 Er2 135.0 9_545 1_455
S3 Er2 Er2 90.0 . 1_655
S3 Er2 Er2 90.0 17_556 1_655
S4 Er2 Er2 45.0 9 1_655
S4 Er2 Er2 135.0 9_445 1_655
S4 Er2 Er2 135.0 9_455 1_655
S4 Er2 Er2 45.0 9_545 1_655
Er2 Er2 Er2 180.0 1_455 1_655
S3 Er2 Er2 90.0 . 1_545
S3 Er2 Er2 90.0 17_556 1_545
S4 Er2 Er2 135.0 9 1_545
S4 Er2 Er2 45.0 9_445 1_545
S4 Er2 Er2 135.0 9_455 1_545
S4 Er2 Er2 45.0 9_545 1_545
Er2 Er2 Er2 90.0 1_455 1_545
Er2 Er2 Er2 90.0 1_655 1_545
S3 Er2 Er2 90.0 . 1_565
S3 Er2 Er2 90.0 17_556 1_565
S4 Er2 Er2 45.0 9 1_565
S4 Er2 Er2 135.0 9_445 1_565
S4 Er2 Er2 45.0 9_455 1_565
S4 Er2 Er2 135.0 9_545 1_565
Er2 Er2 Er2 90.0 1_455 1_565
Er2 Er2 Er2 90.0 1_655 1_565
Er2 Er2 Er2 180.0 1_545 1_565
Er2 S3 Er1 115.22(5) . 25_445
Er2 S3 U1 115.22(5) . 25_445
Er1 S3 U1 0.000(15) 25_445 25_445
Er2 S3 Er1 115.22(5) . 25
Er1 S3 Er1 129.57(10) 25_445 25
U1 S3 Er1 129.57(10) 25_445 25
Er2 S3 U1 115.22(5) . 25
Er1 S3 U1 129.57(10) 25_445 25
U1 S3 U1 129.57(10) 25_445 25
Er1 S3 U1 0.000(15) 25 25
Er2 S3 U1 115.22(5) . 25_455
Er1 S3 U1 79.54(4) 25_445 25_455
U1 S3 U1 79.54(4) 25_445 25_455
Er1 S3 U1 79.54(4) 25 25_455
U1 S3 U1 79.54(4) 25 25_455
Er2 S3 U1 115.22(5) . 25_545
Er1 S3 U1 79.54(4) 25_445 25_545
U1 S3 U1 79.54(4) 25_445 25_545
Er1 S3 U1 79.54(4) 25 25_545
U1 S3 U1 79.54(4) 25 25_545
U1 S3 U1 129.57(10) 25_455 25_545
Er2 S3 Er1 115.22(5) . 25_545
Er1 S3 Er1 79.54(4) 25_445 25_545
U1 S3 Er1 79.54(4) 25_445 25_545
Er1 S3 Er1 79.54(4) 25 25_545
U1 S3 Er1 79.54(4) 25 25_545
U1 S3 Er1 129.57(10) 25_455 25_545
U1 S3 Er1 0.000(15) 25_545 25_545
Er2 S3 Er1 115.22(5) . 25_455
Er1 S3 Er1 79.54(4) 25_445 25_455
U1 S3 Er1 79.54(4) 25_445 25_455
Er1 S3 Er1 79.54(4) 25 25_455
U1 S3 Er1 79.54(4) 25 25_455
U1 S3 Er1 0.000(15) 25_455 25_455
U1 S3 Er1 129.57(10) 25_545 25_455
Er1 S3 Er1 129.57(10) 25_545 25_455
Er2 S4 Er2 180.0 9_554 9_444
Er2 S4 Er2 90.0 9_554 9_544
Er2 S4 Er2 90.0 9_444 9_544
Er2 S4 Er2 90.0 9_554 9_454
Er2 S4 Er2 90.0 9_444 9_454
Er2 S4 Er2 180.0 9_544 9_454
Er1 O1 U1 0.000(17) 25 25
Er1 O1 Er1 112.037(19) 25 25_455
U1 O1 Er1 112.037(19) 25 25_455
Er1 O1 U1 108.204(9) 25 1_565
U1 O1 U1 108.204(9) 25 1_565
Er1 O1 U1 108.204(9) 25_455 1_565
Er1 O1 U1 112.037(19) 25 25_455
U1 O1 U1 112.037(19) 25 25_455
Er1 O1 U1 0.000(17) 25_455 25_455
U1 O1 U1 108.204(9) 1_565 25_455
Er1 O1 Er1 108.204(9) 25 1_565
U1 O1 Er1 108.204(9) 25 1_565
Er1 O1 Er1 108.204(9) 25_455 1_565
U1 O1 Er1 0.000(17) 1_565 1_565
U1 O1 Er1 108.204(9) 25_455 1_565
Er1 O1 U1 108.204(9) 25 .
U1 O1 U1 108.204(9) 25 .
Er1 O1 U1 108.204(9) 25_455 .
U1 O1 U1 112.036(19) 1_565 .
U1 O1 U1 108.204(9) 25_455 .
Er1 O1 U1 112.036(19) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.2839(3) 25
U1 O1 2.2839(3) .
U1 O1 2.2839(3) 25_455
U1 O1 2.2839(3) 1_545
U1 S3 2.9603(12) 25_445
U1 S3 2.9603(12) 25
U1 S3 2.9603(12) 25_455
U1 S3 2.9603(12) 25_545
U1 Er1 3.7001(6) 25
U1 U1 3.7001(6) 25
U1 U1 3.7001(6) 25_545
U1 U1 3.7001(6) 25_455
Er2 S3 2.662(3) .
Er2 S3 2.662(3) 17_556
Er2 S4 2.6782(3) 9
Er2 S4 2.6782(3) 9_445
Er2 S4 2.6782(3) 9_455
Er2 S4 2.6782(3) 9_545
Er2 Er2 3.7876(4) 1_455
Er2 Er2 3.7876(4) 1_655
Er2 Er2 3.7876(4) 1_545
Er2 Er2 3.7876(4) 1_565
S3 Er1 2.9603(12) 25_445
S3 U1 2.9603(12) 25_445
S3 Er1 2.9603(12) 25
S3 U1 2.9603(12) 25
S3 U1 2.9603(12) 25_455
S3 U1 2.9603(12) 25_545
S3 Er1 2.9603(12) 25_545
S3 Er1 2.9603(12) 25_455
S4 Er2 2.6782(3) 9_554
S4 Er2 2.6782(3) 9_444
S4 Er2 2.6782(3) 9_544
S4 Er2 2.6782(3) 9_454
O1 Er1 2.2838(3) 25
O1 U1 2.2838(3) 25
O1 Er1 2.2838(3) 25_455
O1 U1 2.2838(3) 1_565
O1 U1 2.2838(3) 25_455
O1 Er1 2.2838(3) 1_565
