#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/29/2232993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2232993
loop_
_publ_author_name
'Oh, George N.'
'Ibers, James A.'
_publ_section_title
;
 The β-polymorph of uranium phosphide selenide
;
_journal_coeditor_code           WM2560
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i75
_journal_paper_doi               10.1107/S1600536811049592
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'U P Se'
_chemical_formula_moiety         'U P Se'
_chemical_formula_sum            'P Se U'
_chemical_formula_weight         347.96
_chemical_name_systematic
;
uranium phosphide selenide
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                   3.9443(4)
_cell_length_b                   3.9443(4)
_cell_length_c                   16.2836(17)
_cell_measurement_reflns_used    1519
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.424
_cell_measurement_theta_min      5.011
_cell_volume                     253.33(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008a)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008a)'
_diffrn_ambient_temperature      298(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       'φ and ω'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1506
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    78.664
_exptl_absorpt_correction_T_max  0.1751
_exptl_absorpt_correction_T_min  0.0133
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'face-indexed (SADABS; Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.891
_refine_diff_density_min         -4.770
_refine_ls_extinction_coef       0.0139(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0241
_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+(0.0377P)²+0.0000sinθ/λ]
where P = 1.00000Fo² + 0.00000Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                128
_reflns_number_total             128
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2560.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 4/mmm'
_cod_database_code               2232993
_cod_database_fobs_code          2232993
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
U U1 0.0000 0.0000 0.125455(18) 0.0090(3) Uani d S 1 8
Se Se1 0.0000 0.0000 0.31358(6) 0.0093(4) Uani d S 1 8
P P1 0.0660(18) 0.5000 0.0000 0.021(2) Uani d SP 0.50 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
P1 U1 P1 19_455 17 50.2(2)
P1 U1 P1 17 3 59.116(17)
P1 U1 P1 19_455 1_545 59.116(17)
P1 U1 P1 3 1_545 67.2(2)
P1 U1 P1 19_455 19 87.52(3)
P1 U1 P1 17 19 59.116(17)
P1 U1 P1 3 19 88.48(3)
P1 U1 P1 1_545 19 50.2(2)
P1 U1 P1 19_455 3_655 88.48(3)
P1 U1 P1 17 3_655 67.2(2)
P1 U1 P1 3 3_655 87.52(3)
P1 U1 P1 1_545 3_655 59.116(17)
P1 U1 P1 19_455 17_565 59.116(17)
P1 U1 P1 17 17_565 87.52(3)
P1 U1 P1 3 17_565 50.2(2)
P1 U1 P1 1_545 17_565 88.48(3)
P1 U1 P1 19 17_565 67.2(2)
P1 U1 P1 3_655 17_565 59.116(17)
P1 U1 P1 19_455 . 67.2(2)
P1 U1 P1 17 . 88.48(3)
P1 U1 P1 3 . 59.116(17)
P1 U1 P1 1_545 . 87.52(3)
P1 U1 P1 19 . 59.116(17)
P1 U1 P1 3_655 . 50.2(2)
P1 U1 Se1 19_455 25 139.62(13)
P1 U1 Se1 17 25 139.62(13)
P1 U1 Se1 3 25 129.81(13)
P1 U1 Se1 1_545 25 129.81(13)
P1 U1 Se1 19 25 80.81(10)
P1 U1 Se1 3_655 25 73.66(10)
P1 U1 Se1 17_565 25 80.81(10)
P1 U1 Se1 . 25 73.66(10)
P1 U1 Se1 19_455 25_445 73.66(10)
P1 U1 Se1 17 25_445 73.66(10)
P1 U1 Se1 3 25_445 80.81(10)
P1 U1 Se1 1_545 25_445 80.81(10)
P1 U1 Se1 19 25_445 129.81(13)
P1 U1 Se1 3_655 25_445 139.62(13)
P1 U1 Se1 17_565 25_445 129.81(13)
P1 U1 Se1 . 25_445 139.62(13)
Se1 U1 Se1 25 25_445 140.81(4)
P1 U1 Se1 19_455 25_455 80.81(10)
P1 U1 Se1 17 25_455 129.81(13)
P1 U1 Se1 3 25_455 73.66(10)
P1 U1 Se1 1_545 25_455 139.62(13)
P1 U1 Se1 19 25_455 139.62(13)
P1 U1 Se1 3_655 25_455 129.81(13)
P1 U1 Se1 17_565 25_455 73.66(10)
P1 U1 Se1 . 25_455 80.81(10)
Se1 U1 Se1 25 25_455 83.543(13)
Se1 U1 Se1 25_445 25_455 83.543(13)
P1 U1 Se1 19_455 25_545 129.81(13)
P1 U1 Se1 17 25_545 80.81(10)
P1 U1 Se1 3 25_545 139.62(13)
P1 U1 Se1 1_545 25_545 73.66(10)
P1 U1 Se1 19 25_545 73.66(10)
P1 U1 Se1 3_655 25_545 80.81(10)
P1 U1 Se1 17_565 25_545 139.62(13)
P1 U1 Se1 . 25_545 129.81(13)
Se1 U1 Se1 25 25_545 83.543(13)
Se1 U1 Se1 25_445 25_545 83.543(13)
Se1 U1 Se1 25_455 25_545 140.81(4)
P1 U1 Se1 19_455 . 135.762(15)
P1 U1 Se1 17 . 135.762(15)
P1 U1 Se1 3 . 135.762(15)
P1 U1 Se1 1_545 . 135.762(15)
P1 U1 Se1 19 . 135.762(15)
P1 U1 Se1 3_655 . 135.762(15)
P1 U1 Se1 17_565 . 135.762(15)
P1 U1 Se1 . . 135.762(15)
Se1 U1 Se1 25 . 70.41(2)
Se1 U1 Se1 25_445 . 70.41(2)
Se1 U1 Se1 25_455 . 70.41(2)
Se1 U1 Se1 25_545 . 70.41(2)
P1 U1 P1 19_455 3_545 47.14(19)
P1 U1 P1 17 3_545 25.69(12)
P1 U1 P1 3 3_545 57.61(9)
P1 U1 P1 1_545 3_545 34.53(13)
P1 U1 P1 19 3_545 84.63(11)
P1 U1 P1 3_655 3_545 92.92(11)
P1 U1 P1 17_565 3_545 101.21(11)
P1 U1 P1 . 3_545 105.774(19)
Se1 U1 P1 25 3_545 163.21(3)
Se1 U1 P1 25_445 3_545 48.49(3)
Se1 U1 P1 25_455 3_545 113.11(3)
Se1 U1 P1 25_545 3_545 84.38(5)
Se1 U1 P1 . 3_545 116.05(3)
Se1 U1 P1 25 1_445 163.21(3)
Se1 U1 P1 25_445 1_445 48.49(2)
Se1 U1 P1 25_455 1_445 84.38(5)
Se1 U1 P1 25_545 1_445 113.11(3)
Se1 U1 P1 . 1_445 116.05(3)
U1 Se1 U1 25 25_445 140.82(4)
U1 Se1 U1 25 25_455 83.544(13)
U1 Se1 U1 25_445 25_455 83.544(13)
U1 Se1 U1 25 25_545 83.544(13)
U1 Se1 U1 25_445 25_545 83.544(13)
U1 Se1 U1 25_455 25_545 140.82(4)
U1 Se1 U1 25 . 109.59(2)
U1 Se1 U1 25_445 . 109.59(2)
U1 Se1 U1 25_455 . 109.59(2)
U1 Se1 U1 25_545 . 109.59(2)
U1 P1 U1 1_665 17_455 176.41(10)
U1 P1 U1 1_655 17_455 131.945(10)
U1 P1 U1 17_665 17_455 130.116(13)
U1 P1 U1 17_655 17_455 108.344(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
U1 P1 19_455 2.8514(7)
U1 P1 17 2.8514(7)
U1 P1 3 2.8514(7)
U1 P1 1_545 2.8514(7)
U1 P1 19 2.8514(7)
U1 P1 3_655 2.8514(7)
U1 P1 17_565 2.8514(7)
U1 P1 . 2.8514(7)
U1 Se1 25 2.9605(5)
U1 Se1 25_445 2.9605(5)
U1 Se1 25_455 2.9605(5)
U1 Se1 25_545 2.9605(5)
U1 Se1 . 3.0633(11)
U1 U1 1_655 3.9443(4)
U1 U1 1_455 3.9443(4)
U1 U1 1_565 3.9443(4)
U1 U1 1_545 3.9443(4)
U1 U1 17 4.0858(7)
P1 P1 17_565 0.520(14)
P1 P1 19_565 2.421(10)
P1 P1 3_655 2.421(10)
P1 P1 3_665 2.8132(13)
P1 P1 3 2.8132(13)
P1 P1 19_465 2.8132(13)
P1 P1 19 2.8132(13)
P1 U1 17 2.8514(7)
P1 U1 1_565 2.8514(7)
P1 U1 17_565 2.8514(7)
P1 P1 19_455 3.157(10)
P1 P1 3_565 3.157(10)
P1 P1 17_665 3.424(14)
