#------------------------------------------------------------------------------
#$Date: 2021-06-02 10:27:09 +0300 (Wed, 02 Jun 2021) $
#$Revision: 265665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563075.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_1563075
loop_
_publ_author_name
'Raw, Adam D.'
'Ibers, James A.'
_publ_section_title
;
 Syntheses and crystal structures of the quaternary uranium lanthanide
 oxyselenides UYb2O2Se3 and U2Ln2O4Se3 (Ln=Pr, Sm, Gd)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              177
_journal_page_last               181
_journal_paper_doi               10.1016/j.jssc.2011.12.002
_journal_volume                  186
_journal_year                    2012
_chemical_formula_moiety         'U Yb2 O2 Se3'
_chemical_formula_sum            'O2 Se3 U Yb2'
_chemical_formula_weight         852.99
_chemical_name_common            'Uranium Ytterbium Oxyselenide'
_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_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                   3.8534(9)
_cell_length_b                   3.8534(9)
_cell_length_c                   21.610(5)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      3.77
_cell_volume                     320.88(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART APEX CCD (Bruker 2003, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_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_measurement_method       'φ and ω scans'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0225
_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            1697
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    70.989
_exptl_absorpt_correction_T_max  0.3457
_exptl_absorpt_correction_T_min  0.0597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.593
_refine_diff_density_min         -2.906
_refine_diff_density_rms         0.549
_refine_ls_extinction_coef       0.0008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.179
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0273
_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 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0323P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                130
_reflns_number_total             136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-186-177.cif
_cod_data_source_block           UYb2O2Se3
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               1563075
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 0.30784(5) 0.0062(6) Uani 0.50 8 d SP . .
Yb1 Yb 0.0000 0.0000 0.30784(5) 0.0062(6) Uani 0.50 8 d SP . .
Yb2 Yb 0.0000 0.0000 0.0000 0.0108(7) Uani 1 16 d S . .
Se1 Se 0.0000 0.0000 0.5000 0.0217(13) Uani 1 16 d S . .
Se2 Se 0.0000 0.0000 0.12850(13) 0.0066(8) Uani 1 8 d S . .
O1 O 0.0000 0.5000 0.2500 0.004(3) 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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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 72.77(2) 25_455 1_545
O1 U1 O1 114.05(5) 25_455 25
O1 U1 O1 72.77(2) 1_545 25
O1 U1 O1 72.77(2) 25_455 .
O1 U1 O1 114.05(5) 1_545 .
O1 U1 O1 72.77(2) 25 .
O1 U1 Se2 140.790(18) 25_455 25
O1 U1 Se2 140.790(18) 1_545 25
O1 U1 Se2 73.49(4) 25 25
O1 U1 Se2 73.49(4) . 25
O1 U1 Se2 73.49(4) 25_455 25_445
O1 U1 Se2 73.49(4) 1_545 25_445
O1 U1 Se2 140.790(18) 25 25_445
O1 U1 Se2 140.790(18) . 25_445
Se2 U1 Se2 126.42(11) 25 25_445
O1 U1 Se2 73.49(4) 25_455 25_455
O1 U1 Se2 140.790(18) 1_545 25_455
O1 U1 Se2 140.790(18) 25 25_455
O1 U1 Se2 73.49(4) . 25_455
Se2 U1 Se2 78.28(4) 25 25_455
Se2 U1 Se2 78.28(4) 25_445 25_455
O1 U1 Se2 140.790(18) 25_455 25_545
O1 U1 Se2 73.49(4) 1_545 25_545
O1 U1 Se2 73.49(4) 25 25_545
O1 U1 Se2 140.790(18) . 25_545
Se2 U1 Se2 78.28(4) 25 25_545
Se2 U1 Se2 78.28(4) 25_445 25_545
Se2 U1 Se2 126.42(11) 25_455 25_545
O1 U1 U1 36.385(12) 25_455 25_445
O1 U1 U1 36.385(12) 1_545 25_445
O1 U1 U1 93.97(4) 25 25_445
O1 U1 U1 93.97(4) . 25_445
Se2 U1 U1 164.25(7) 25 25_445
Se2 U1 U1 69.32(5) 25_445 25_445
Se2 U1 U1 107.74(3) 25_455 25_445
Se2 U1 U1 107.74(3) 25_545 25_445
O1 U1 Yb1 36.385(12) 25_455 25_445
O1 U1 Yb1 36.385(12) 1_545 25_445
O1 U1 Yb1 93.97(4) 25 25_445
O1 U1 Yb1 93.97(4) . 25_445
Se2 U1 Yb1 164.25(7) 25 25_445
Se2 U1 Yb1 69.32(5) 25_445 25_445
Se2 U1 Yb1 107.74(3) 25_455 25_445
Se2 U1 Yb1 107.74(3) 25_545 25_445
U1 U1 Yb1 0.00(3) 25_445 25_445
O1 U1 U1 93.97(4) 25_455 25_545
O1 U1 U1 36.385(12) 1_545 25_545
O1 U1 U1 36.385(12) 25 25_545
O1 U1 U1 93.97(4) . 25_545
Se2 U1 U1 107.74(3) 25 25_545
Se2 U1 U1 107.74(3) 25_445 25_545
Se2 U1 U1 164.25(7) 25_455 25_545
Se2 U1 U1 69.32(5) 25_545 25_545
U1 U1 U1 62.80(3) 25_445 25_545
Yb1 U1 U1 62.80(3) 25_445 25_545
O1 U1 U1 36.385(12) 25_455 25_455
O1 U1 U1 93.97(4) 1_545 25_455
O1 U1 U1 93.97(4) 25 25_455
O1 U1 U1 36.385(12) . 25_455
Se2 U1 U1 107.74(3) 25 25_455
Se2 U1 U1 107.74(3) 25_445 25_455
Se2 U1 U1 69.32(5) 25_455 25_455
Se2 U1 U1 164.25(7) 25_545 25_455
U1 U1 U1 62.80(3) 25_445 25_455
Yb1 U1 U1 62.80(3) 25_445 25_455
U1 U1 U1 94.93(5) 25_545 25_455
Se1 Yb2 Se1 180.0 9_554 9_444
Se1 Yb2 Se1 90.0 9_554 9_454
Se1 Yb2 Se1 90.0 9_444 9_454
Se1 Yb2 Se1 90.0 9_554 9_544
Se1 Yb2 Se1 90.0 9_444 9_544
Se1 Yb2 Se1 180.0 9_454 9_544
Se1 Yb2 Se2 90.0 9_554 .
Se1 Yb2 Se2 90.0 9_444 .
Se1 Yb2 Se2 90.0 9_454 .
Se1 Yb2 Se2 90.0 9_544 .
Se1 Yb2 Se2 90.0 9_554 17
Se1 Yb2 Se2 90.0 9_444 17
Se1 Yb2 Se2 90.0 9_454 17
Se1 Yb2 Se2 90.0 9_544 17
Se2 Yb2 Se2 180.0 . 17
Se1 Yb2 Yb2 135.0 9_554 1_545
Se1 Yb2 Yb2 45.0 9_444 1_545
Se1 Yb2 Yb2 135.0 9_454 1_545
Se1 Yb2 Yb2 45.0 9_544 1_545
Se2 Yb2 Yb2 90.0 . 1_545
Se2 Yb2 Yb2 90.0 17 1_545
Se1 Yb2 Yb2 45.0 9_554 1_655
Se1 Yb2 Yb2 135.0 9_444 1_655
Se1 Yb2 Yb2 135.0 9_454 1_655
Se1 Yb2 Yb2 45.0 9_544 1_655
Se2 Yb2 Yb2 90.0 . 1_655
Se2 Yb2 Yb2 90.0 17 1_655
Yb2 Yb2 Yb2 90.0 1_545 1_655
Se1 Yb2 Yb2 135.0 9_554 1_455
Se1 Yb2 Yb2 45.0 9_444 1_455
Se1 Yb2 Yb2 45.0 9_454 1_455
Se1 Yb2 Yb2 135.0 9_544 1_455
Se2 Yb2 Yb2 90.0 . 1_455
Se2 Yb2 Yb2 90.0 17 1_455
Yb2 Yb2 Yb2 90.0 1_545 1_455
Yb2 Yb2 Yb2 180.0 1_655 1_455
Se1 Yb2 Yb2 45.0 9_554 1_565
Se1 Yb2 Yb2 135.0 9_444 1_565
Se1 Yb2 Yb2 45.0 9_454 1_565
Se1 Yb2 Yb2 135.0 9_544 1_565
Se2 Yb2 Yb2 90.0 . 1_565
Se2 Yb2 Yb2 90.0 17 1_565
Yb2 Yb2 Yb2 180.0 1_545 1_565
Yb2 Yb2 Yb2 90.0 1_655 1_565
Yb2 Yb2 Yb2 90.0 1_455 1_565
Yb2 Se1 Yb2 180.0 9 9_445
Yb2 Se1 Yb2 90.0 9 9_545
Yb2 Se1 Yb2 90.0 9_445 9_545
Yb2 Se1 Yb2 90.0 9 9_455
Yb2 Se1 Yb2 90.0 9_445 9_455
Yb2 Se1 Yb2 180.0 9_545 9_455
Yb2 Se2 Yb1 116.79(5) . 25
Yb2 Se2 U1 116.79(5) . 25
Yb1 Se2 U1 0.00(4) 25 25
Yb2 Se2 U1 116.79(5) . 25_445
Yb1 Se2 U1 126.42(11) 25 25_445
U1 Se2 U1 126.42(11) 25 25_445
Yb2 Se2 Yb1 116.79(5) . 25_445
Yb1 Se2 Yb1 126.42(11) 25 25_445
U1 Se2 Yb1 126.42(11) 25 25_445
U1 Se2 Yb1 0.00(4) 25_445 25_445
Yb2 Se2 U1 116.79(5) . 25_455
Yb1 Se2 U1 78.28(4) 25 25_455
U1 Se2 U1 78.28(4) 25 25_455
U1 Se2 U1 78.28(4) 25_445 25_455
Yb1 Se2 U1 78.28(4) 25_445 25_455
Yb2 Se2 U1 116.79(5) . 25_545
Yb1 Se2 U1 78.28(4) 25 25_545
U1 Se2 U1 78.28(4) 25 25_545
U1 Se2 U1 78.28(4) 25_445 25_545
Yb1 Se2 U1 78.28(4) 25_445 25_545
U1 Se2 U1 126.42(11) 25_455 25_545
Yb2 Se2 Yb1 116.79(5) . 25_545
Yb1 Se2 Yb1 78.28(4) 25 25_545
U1 Se2 Yb1 78.28(4) 25 25_545
U1 Se2 Yb1 78.28(4) 25_445 25_545
Yb1 Se2 Yb1 78.28(4) 25_445 25_545
U1 Se2 Yb1 126.42(11) 25_455 25_545
U1 Se2 Yb1 0.00(4) 25_545 25_545
Yb2 Se2 Yb1 116.79(5) . 25_455
Yb1 Se2 Yb1 78.28(4) 25 25_455
U1 Se2 Yb1 78.28(4) 25 25_455
U1 Se2 Yb1 78.28(4) 25_445 25_455
Yb1 Se2 Yb1 78.28(4) 25_445 25_455
U1 Se2 Yb1 0.00(4) 25_455 25_455
U1 Se2 Yb1 126.42(11) 25_545 25_455
Yb1 Se2 Yb1 126.42(11) 25_545 25_455
Yb1 O1 Yb1 107.23(2) 25_455 1_565
Yb1 O1 U1 0.00(5) 25_455 25_455
Yb1 O1 U1 107.23(2) 1_565 25_455
Yb1 O1 U1 107.23(2) 25_455 1_565
Yb1 O1 U1 0.00(5) 1_565 1_565
U1 O1 U1 107.23(2) 25_455 1_565
Yb1 O1 Yb1 114.06(5) 25_455 25
Yb1 O1 Yb1 107.23(2) 1_565 25
U1 O1 Yb1 114.06(5) 25_455 25
U1 O1 Yb1 107.23(2) 1_565 25
Yb1 O1 U1 114.06(5) 25_455 25
Yb1 O1 U1 107.23(2) 1_565 25
U1 O1 U1 114.06(5) 25_455 25
U1 O1 U1 107.23(2) 1_565 25
Yb1 O1 U1 0.00(5) 25 25
Yb1 O1 U1 107.23(2) 25_455 .
Yb1 O1 U1 114.05(5) 1_565 .
U1 O1 U1 107.23(2) 25_455 .
U1 O1 U1 114.05(5) 1_565 .
Yb1 O1 U1 107.23(2) 25 .
U1 O1 U1 107.23(2) 25 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.2966(7) 25_455
U1 O1 2.2966(7) 1_545
U1 O1 2.2966(7) 25
U1 O1 2.2966(7) .
U1 Se2 3.0523(15) 25
U1 Se2 3.0523(15) 25_445
U1 Se2 3.0523(15) 25_455
U1 Se2 3.0523(15) 25_545
U1 U1 3.6978(16) 25_445
U1 Yb1 3.6978(16) 25_445
U1 U1 3.6978(16) 25_545
U1 U1 3.6978(16) 25_455
Yb2 Se1 2.7248(6) 9_554
Yb2 Se1 2.7248(6) 9_444
Yb2 Se1 2.7248(6) 9_454
Yb2 Se1 2.7248(6) 9_544
Yb2 Se2 2.777(3) .
Yb2 Se2 2.777(3) 17
Yb2 Yb2 3.8534(9) 1_545
Yb2 Yb2 3.8534(9) 1_655
Yb2 Yb2 3.8534(9) 1_455
Yb2 Yb2 3.8534(9) 1_565
Se1 Yb2 2.7248(6) 9
Se1 Yb2 2.7248(6) 9_445
Se1 Yb2 2.7248(6) 9_545
Se1 Yb2 2.7248(6) 9_455
Se2 Yb1 3.0524(15) 25
Se2 U1 3.0524(15) 25
Se2 U1 3.0524(15) 25_445
Se2 Yb1 3.0524(15) 25_445
Se2 U1 3.0524(15) 25_455
Se2 U1 3.0524(15) 25_545
Se2 Yb1 3.0524(15) 25_545
Se2 Yb1 3.0524(15) 25_455
O1 Yb1 2.2966(7) 25_455
O1 Yb1 2.2966(7) 1_565
O1 U1 2.2966(7) 25_455
O1 U1 2.2966(7) 1_565
O1 Yb1 2.2966(7) 25
O1 U1 2.2966(7) 25
