#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001365.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_2001365
loop_
_publ_author_name
'Mansuetto, M. F.'
'Jobic, S.'
'Ng, H. P.'
'Ibers, J. A.'
_publ_section_title
;
 Structure of UOSe
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1584
_journal_page_last               1585
_journal_paper_doi               10.1107/S0108270193002380
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'U1 O1 Se1'
_chemical_formula_sum            'O Se U'
_chemical_formula_weight         332.99
_chemical_name_systematic
;
uranium oxyselenide
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.885(4)
_cell_length_b                   3.885(4)
_cell_length_c                   6.947(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    113
_cell_measurement_theta_max      17.80
_cell_measurement_theta_min      7.43
_cell_volume                     104.85(16)
_computing_cell_refinement       'CELREF, local program'
_computing_data_reduction        'NUPICK, local program'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL92 and DATABL, local program'
_computing_structure_refinement  SHELXL92
_computing_structure_solution
;
XS ??Subroutine of SHELXTL/PC ??(Sheldrick, 1990)
;
_diffrn_ambient_temperature      113
_diffrn_measurement_device       'Picker diffractometer'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0238
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1169
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    94.31
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.547
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.002
_refine_diff_density_max         4.592
_refine_diff_density_min         -1.537
_refine_ls_extinction_coef       0.034(4)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_obs          0.0215
_refine_ls_shift/esd_max         0.113
_refine_ls_shift/esd_mean        0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      'calc, w = 1/[\s^2^(F~o~^2^)+0.0016F^2^]'
_refine_ls_wR_factor_all         0.0491
_refine_ls_wR_factor_obs         0.0481
_reflns_number_observed          109
_reflns_number_total             116
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            st1058.cif
_cod_data_source_block           st1058_structure_1_of_1
_cod_original_cell_volume        104.9(2)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'O1 U1 Se1'
_cod_database_code               2001365
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U 0.0029(3) 0.0029(3) 0.0043(4) 0.000 0.000 0.000
Se 0.0037(4) 0.0037(4) 0.0054(7) 0.000 0.000 0.000
O 0.006(2) 0.006(2) 0.008(4) 0.000 0.000 0.000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
U 0.25 0.25 0.18946(7) 0.0034(3) Uani d S 1 . U
Se 0.25 0.25 0.6328(2) 0.0043(4) Uani d S 1 . Se
O 0.75 0.25 0.0000 0.007(2) Uani d S 1 . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 .2259
;
 International Tables for X-ray Crystallography (1992, Vol. C, Tables 4.2.6.8
and 6.1.1.4)
;
U U -9.6767 9.6646
;
 International Tables for X-ray Crystallography (1992, Vol. C, Tables 4.2.6.8
and 6.1.1.4)
;
O O 0.0106 0.0060
;
 International Tables for X-ray Crystallography (1992, Vol. C, Tables 4.2.6.8
 and 6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 1 1
-3 2 3
0 -4 -2
-2 5 0
1 2 3
-1 -4 -1
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
_geom_angle_publ_flag
O U O 9_655 1_455 71.66(9) yes
O U O 9_655 9_665 111.76(9) yes
O U O 1_455 9_665 71.66(9) ?
O U O 9_655 . 71.66(9) ?
O U O 1_455 . 111.76(9) ?
O U O 9_665 . 71.66(9) ?
O U Se 9_655 9_666 139.81(6) yes
O U Se 1_455 9_666 139.81(6) ?
O U Se 9_665 9_666 72.30(9) yes
O U Se . 9_666 72.30(9) ?
O U Se 9_655 9_556 72.30(9) ?
O U Se 1_455 9_556 72.30(9) ?
O U Se 9_665 9_556 139.81(6) ?
O U Se . 9_556 139.81(6) ?
Se U Se 9_666 9_556 131.60(9) yes
O U Se 9_655 9_566 139.81(6) ?
O U Se 1_455 9_566 72.30(9) ?
O U Se 9_665 9_566 72.30(9) ?
O U Se . 9_566 139.81(6) ?
Se U Se 9_666 9_566 80.33(9) yes
Se U Se 9_556 9_566 80.33(9) ?
O U Se 9_655 9_656 72.30(9) ?
O U Se 1_455 9_656 139.81(6) ?
O U Se 9_665 9_656 139.81(6) ?
O U Se . 9_656 72.30(9) ?
Se U Se 9_666 9_656 80.33(9) ?
Se U Se 9_556 9_656 80.33(9) ?
Se U Se 9_566 9_656 131.60(9) ?
O U Se 9_655 . 124.12(8) yes
O U Se 1_455 . 124.12(8) ?
O U Se 9_665 . 124.12(8) ?
O U Se . . 124.12(8) ?
Se U Se 9_666 . 65.80(9) yes
Se U Se 9_556 . 65.80(9) ?
Se U Se 9_566 . 65.80(9) ?
Se U Se 9_656 . 65.80(9) ?
O U U 9_655 9 35.83(5) ?
O U U 1_455 9 35.83(5) ?
O U U 9_665 9 91.98(9) ?
O U U . 9 91.98(9) ?
Se U U 9_666 9 160.42(4) ?
Se U U 9_556 9 67.98(9) ?
Se U U 9_566 9 106.48(9) ?
Se U U 9_656 9 106.48(9) ?
Se U U . 9 133.78(7) ?
O U U 9_655 9_565 91.98(9) ?
O U U 1_455 9_565 35.83(5) ?
O U U 9_665 9_565 35.83(5) ?
O U U . 9_565 91.98(9) ?
Se U U 9_666 9_565 106.48(9) ?
Se U U 9_556 9_565 106.48(9) ?
Se U U 9_566 9_565 67.98(9) ?
Se U U 9_656 9_565 160.42(4) ?
Se U U . 9_565 133.78(7) ?
U U U 9 9_565 61.40(8) ?
O U U 9_655 9_655 35.83(5) ?
O U U 1_455 9_655 91.98(9) ?
O U U 9_665 9_655 91.98(9) ?
O U U . 9_655 35.83(5) ?
Se U U 9_666 9_655 106.48(9) ?
Se U U 9_556 9_655 106.48(9) ?
Se U U 9_566 9_655 160.42(4) ?
Se U U 9_656 9_655 67.98(9) ?
Se U U . 9_655 133.78(7) ?
U U U 9 9_655 61.40(8) ?
U U U 9_565 9_655 92.44(9) ?
U Se U 9_666 9_556 131.60(9) ?
U Se U 9_666 9_566 80.33(9) ?
U Se U 9_556 9_566 80.33(9) ?
U Se U 9_666 9_656 80.33(9) ?
U Se U 9_556 9_656 80.33(9) ?
U Se U 9_566 9_656 131.60(9) ?
U Se U 9_666 . 114.20(9) ?
U Se U 9_556 . 114.20(9) ?
U Se U 9_566 . 114.20(9) ?
U Se U 9_656 . 114.20(9) ?
U O U 9_655 1_655 108.34(9) ?
U O U 9_655 9_665 111.76(9) ?
U O U 1_655 9_665 108.34(9) ?
U O U 9_655 . 108.34(9) ?
U O U 1_655 . 111.76(9) ?
U O U 9_665 . 108.34(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U O 9_655 2.346(4) yes
U O 1_455 2.346(4) ?
U O 9_665 2.346(4) ?
U O . 2.346(4) ?
U Se 9_666 3.012(5) yes
U Se 9_556 3.012(5) ?
U Se 9_566 3.012(5) ?
U Se 9_656 3.012(5) ?
U Se . 3.080(5) yes
U U 9 3.805(6) ?
U U 9_565 3.805(6) ?
U U 9_655 3.805(6) ?
Se U 9_666 3.012(5) ?
Se U 9_556 3.012(5) ?
Se U 9_566 3.012(5) ?
Se U 9_656 3.012(5) ?
O U 9_655 2.346(4) ?
O U 1_655 2.346(4) ?
O U 9_665 2.346(4) ?
