#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005228.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_2005228
loop_
_publ_author_name
'Koskenlinna, M.'
'Valkonen, J.'
_publ_section_title
;
 Ammonium Uranyl Hydrogenselenite Selenite
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1857
_journal_page_last               1859
_journal_paper_doi               10.1107/S0108270196002053
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(N H4)[U O2 (H Se O3) (Se O3)]'
_chemical_formula_structural     'N H4 U O2 H Se O3 Se O3'
_chemical_formula_sum            'H5 N O8 Se2 U'
_chemical_formula_weight         542.99
_chemical_name_common            'Ammonium Uranyl Hydrogenselenite Selenite'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography
(1974, Vol. IV, Tables 2.2B and 2.3.1)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.348(2)
_cell_length_b                   10.326(2)
_cell_length_c                   9.929(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     849.4(3)
_computing_cell_refinement       CAD4_Software
_computing_data_collection       CAD4_Software_(Enraf-Nonius,_1989)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    Direct_methods_(MULTAN11/82,_Main_et_al.,_1982)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2605
_diffrn_reflns_theta_max         29.96
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    26.621
_exptl_absorpt_correction_T_max  0.190
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type
'empirical via \y-scan (North, Phillips & Mathews, 1968) and spherical'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.25
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.263
_refine_ls_extinction_coef       0.26E-06
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   0.503
_refine_ls_hydrogen_treatment    H_atoms_not_included
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1761
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\sF²+(0.02*F)²+1.00]  (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          1761
_reflns_number_total             2605
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            br1138.cif
_cod_data_source_block           NUSe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\sF^2^+(0.02*F)^2^+1.00] (Killean & Lawrence, 1969)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\sF^2^+(0.02*F)^2^+1.00]
(Killean & Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H5 N1 O8 Se2 U1'
_cod_database_code               2005228
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-1/2+x,-1/2-y,-1/2+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 0.01290(10) 0.01310(10) 0.01380(10) 0.00130(10) 0.00529(8) 0.00020(10)
Se1 0.0160(3) 0.0159(3) 0.0150(3) -0.0003(3) 0.0056(3) 0.0010(3)
Se2 0.0157(3) 0.0188(4) 0.0150(3) 0.0002(3) 0.0034(3) 0.0014(3)
O1 0.017(2) 0.019(3) 0.026(3) 0.001(2) 0.012(2) 0.004(3)
O2 0.026(3) 0.022(3) 0.022(3) 0.006(3) 0.014(2) -0.003(3)
O3 0.023(3) 0.017(3) 0.020(3) -0.005(2) 0.009(2) 0.002(2)
O4 0.028(3) 0.015(3) 0.035(3) 0.005(3) 0.017(2) 0.009(3)
O5 0.017(3) 0.038(4) 0.019(3) -0.011(3) 0.003(2) -0.002(3)
O6 0.028(3) 0.039(4) 0.030(3) 0.007(3) 0.005(3) -0.007(3)
O7 0.024(3) 0.021(3) 0.025(3) 0.010(3) 0.002(3) 0.003(3)
O8 0.020(3) 0.030(3) 0.029(3) 0.001(3) 0.003(2) 0.006(3)
N 0.027(4) 0.040(5) 0.023(4) 0.006(4) 0.005(3) 0.003(4)
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
U .86998(4) .20433(3) .18670(3) .0133(1) Uani
Se1 .6112(1) .37437(8) .40524(8) .0157(3) Uani
Se2 .4870(1) .02086(9) .18009(8) .0164(3) Uani
O1 .5952(7) .3018(7) .5554(6) .020(3) Uani
O2 .7934(8) .3143(7) .3761(6) .024(3) Uani
O3 .6690(8) .5259(6) .4565(6) .020(3) Uani
O4 .4610(8) -0.1079(6) .2777(7) .024(3) Uani
O5 .6514(8) .0918(7) .2639(7) .023(3) Uani
O6 .3476(9) .1240(8) .2418(8) .032(4) Uani
O7 .9930(8) .1079(7) .3067(7) .023(3) Uani
O8 .7354(8) .2937(7) .0700(7) .026(3) Uani
N .777(1) .063(1) .5450(9) .029(4) Uani
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
O1 U O2 4_665 . 138.6(2) no
O1 U O3 4_665 2_645 73.1(2) no
O1 U O4 4_665 2_655 67.6(2) no
O1 U O5 4_665 . 147.4(2) no
O1 U O7 4_665 . 85.6(3) no
O1 U O8 4_665 . 97.7(3) no
O2 U O3 . 2_645 147.1(2) no
O2 U O4 . 2_655 72.8(2) no
O2 U O5 . . 71.5(2) no
O2 U O7 . . 85.7(3) no
O2 U O8 . . 93.4(3) no
O3 U O4 2_645 2_655 140.0(2) no
O3 U O5 2_645 . 75.7(2) no
O3 U O7 2_645 . 89.6(3) no
O3 U O8 2_645 . 89.0(3) no
O4 U O5 2_655 . 144.3(2) no
O4 U O7 2_655 . 94.2(3) no
O4 U O8 2_655 . 89.4(3) no
O5 U O7 . . 85.0(3) no
O5 U O8 . . 90.9(3) no
O7 U O8 . . 175.9(3) no
O1 Se1 O2 1_555 1_555 99.1(3) yes
O1 Se1 O3 1_555 1_555 101.2(3) yes
O2 Se1 O3 1_555 1_555 99.2(3) yes
O4 Se2 O5 1_555 1_555 102.4(3) yes
O4 Se2 O6 1_555 1_555 98.2(4) yes
O5 Se2 O6 1_555 1_555 95.7(3) yes
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 O1 4_665 2.417(6) yes
U O2 1_555 2.352(7) yes
U O3 2_645 2.325(6) yes
U O4 2_655 2.399(7) yes
U O5 1_555 2.369(7) yes
U O7 1_555 1.779(6) yes
U O8 1_555 1.771(7) yes
Se1 O1 1_555 1.688(6) yes
Se1 O2 1_555 1.700(7) yes
Se1 O3 1_555 1.697(6) yes
Se2 O4 1_555 1.675(7) yes
Se2 O5 1_555 1.683(6) yes
Se2 O6 1_555 1.743(8) yes
N O1 1_555 2.908(12) yes
N O4 3_656 2.851(12) yes
N O5 1_555 2.875(10) yes
N O7 3_756 2.874(11) yes
