#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306722.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_4306722
loop_
_publ_author_name
'Nebebech Belai'
'Mark Frisch'
'Eugene S. Ilton'
'Bruce Ravel'
'Christopher L. Cahill'
_publ_contact_author_address
;Department of Chemistry
George Washington University
725 21st Street, NW
Washington, DC 20052
;
_publ_contact_author_email       cahill@gwu.edu
_publ_contact_author_fax         202-994-5873
_publ_contact_author_name        'Christopher L. Cahill'
_publ_contact_author_phone       202-994-6959
_publ_section_title
;
Pentavalent Uranium Oxide via Reduction of [UO2]2+ Under Hydrothermal
Reaction Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10135
_journal_page_last               10140
_journal_paper_doi               10.1021/ic801534m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'O11 U3'
_chemical_formula_sum            'H13 O15 U3'
_chemical_formula_weight         890.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I 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                   7.1757(9)
_cell_length_b                   11.4000(15)
_cell_length_c                   15.310(2)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.838
_cell_measurement_theta_min      2.228
_cell_volume                     1252.4(3)
_computing_cell_refinement       'SAINT (Bruker-AXS)'
_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_data_reduction        'SAINT (Bruker-AXS)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'omega and Phi 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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12086
_diffrn_reflns_theta_full        30.37
_diffrn_reflns_theta_max         30.37
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    38.728
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    4.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.869
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0374
_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)+(0.0330P)²+48.0919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                798
_reflns_number_total             1047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801534m_si_002.cif
_cod_data_source_block           immm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+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 0.5000 0.27783(5) 0.01523(19) Uani 1 4 d S . .
U2 U 0.0000 0.18891(4) 0.23564(4) 0.01524(16) Uani 1 2 d S . .
O3 O 0.1799(10) 0.3598(6) 0.2693(5) 0.0214(16) Uani 1 1 d . . .
O6 O 0.0000 0.0000 0.1807(10) 0.020(3) Uani 1 4 d S . .
O5 O 0.0000 0.2348(10) 0.1240(8) 0.028(3) Uani 1 2 d S . .
O4 O 0.0000 0.1405(10) 0.3465(8) 0.032(3) Uani 1 2 d S . .
O2 O 0.0000 0.5000 0.1186(14) 0.073(8) Uani 1 4 d S . .
O1 O 0.0000 0.5000 0.4352(19) 0.068(7) Uani 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.0067(3) 0.0055(3) 0.0335(4) 0.000 0.000 0.000
U2 0.0052(2) 0.0068(2) 0.0338(3) -0.0007(2) 0.000 0.000
O3 0.006(3) 0.013(3) 0.045(4) -0.005(3) 0.003(3) 0.001(2)
O6 0.020(8) 0.012(6) 0.028(8) 0.000 0.000 0.000
O5 0.026(6) 0.021(6) 0.037(7) 0.008(5) 0.000 0.000
O4 0.034(8) 0.028(6) 0.035(7) -0.008(6) 0.000 0.000
O2 0.11(2) 0.080(19) 0.033(12) 0.000 0.000 0.000
O1 0.051(16) 0.035(12) 0.12(2) 0.000 0.000 0.000
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'
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
_geom_angle_publ_flag
O3 U1 O3 172.7(5) 11_565 12 ?
O3 U1 O3 77.7(4) 11_565 2_565 ?
O3 U1 O3 101.9(4) 12 2_565 ?
O3 U1 O3 101.9(4) 11_565 . ?
O3 U1 O3 77.7(4) 12 . ?
O3 U1 O3 172.7(5) 2_565 . ?
O3 U1 O1 93.6(2) 11_565 . ?
O3 U1 O1 93.6(2) 12 . ?
O3 U1 O1 93.6(2) 2_565 . ?
O3 U1 O1 93.6(2) . . ?
O3 U1 O2 86.4(2) 11_565 . ?
O3 U1 O2 86.4(2) 12 . ?
O3 U1 O2 86.4(2) 2_565 . ?
O3 U1 O2 86.4(2) . . ?
O1 U1 O2 180.000(3) . . ?
O3 U1 U2 138.8(2) 11_565 . ?
O3 U1 U2 39.2(2) 12 . ?
O3 U1 U2 138.8(2) 2_565 . ?
O3 U1 U2 39.2(2) . . ?
O1 U1 U2 100.323(17) . . ?
O2 U1 U2 79.677(17) . . ?
O3 U1 U2 39.2(2) 11_565 2_565 ?
O3 U1 U2 138.8(2) 12 2_565 ?
O3 U1 U2 39.2(2) 2_565 2_565 ?
O3 U1 U2 138.8(2) . 2_565 ?
O1 U1 U2 100.323(17) . 2_565 ?
O2 U1 U2 79.677(17) . 2_565 ?
U2 U1 U2 159.35(3) . 2_565 ?
O4 U2 O5 179.0(5) . . ?
O4 U2 O6 93.3(5) . . ?
O5 U2 O6 85.7(5) . . ?
O4 U2 O3 87.6(2) . 8_455 ?
O5 U2 O3 92.2(2) . 8_455 ?
O6 U2 O3 76.68(16) . 8_455 ?
O4 U2 O3 87.6(2) . 13 ?
O5 U2 O3 92.2(2) . 13 ?
O6 U2 O3 76.68(16) . 13 ?
O3 U2 O3 152.6(3) 8_455 13 ?
O4 U2 O3 92.7(4) . . ?
O5 U2 O3 88.2(4) . . ?
O6 U2 O3 146.78(18) . . ?
O3 U2 O3 136.2(2) 8_455 . ?
O3 U2 O3 71.0(3) 13 . ?
O4 U2 O3 92.7(4) . 12 ?
O5 U2 O3 88.2(4) . 12 ?
O6 U2 O3 146.78(18) . 12 ?
O3 U2 O3 71.0(3) 8_455 12 ?
O3 U2 O3 136.2(2) 13 12 ?
O3 U2 O3 65.3(3) . 12 ?
O4 U2 U1 97.7(4) . . ?
O5 U2 U1 83.3(4) . . ?
O6 U2 U1 169.0(3) . . ?
O3 U2 U1 103.69(16) 8_455 . ?
O3 U2 U1 103.69(16) 13 . ?
O3 U2 U1 32.93(17) . . ?
O3 U2 U1 32.93(17) 12 . ?
O4 U2 U2 90.18(14) . 13 ?
O5 U2 U2 90.19(14) . 13 ?
O6 U2 U2 112.099(17) . 13 ?
O3 U2 U2 171.07(17) 8_455 13 ?
O3 U2 U2 35.73(16) 13 13 ?
O3 U2 U2 35.23(17) . 13 ?
O3 U2 U2 100.52(17) 12 13 ?
U1 U2 U2 68.034(14) . 13 ?
O4 U2 U2 90.18(14) . 13_455 ?
O5 U2 U2 90.19(14) . 13_455 ?
O6 U2 U2 112.098(17) . 13_455 ?
O3 U2 U2 35.73(16) 8_455 13_455 ?
O3 U2 U2 171.07(17) 13 13_455 ?
O3 U2 U2 100.52(17) . 13_455 ?
O3 U2 U2 35.23(17) 12 13_455 ?
U1 U2 U2 68.034(14) . 13_455 ?
U2 U2 U2 135.70(3) 13 13_455 ?
U1 O3 U2 142.5(3) . 13 ?
U1 O3 U2 107.9(3) . . ?
U2 O3 U2 109.0(3) 13 . ?
U2 O6 U2 137.3(7) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 2.059(7) 11_565 ?
U1 O3 2.059(7) 12 ?
U1 O3 2.059(7) 2_565 ?
U1 O3 2.059(7) . ?
U1 O1 2.41(3) . ?
U1 O2 2.44(2) . ?
U1 U2 3.6047(7) . ?
U1 U2 3.6047(7) 2_565 ?
U2 O4 1.784(13) . ?
U2 O5 1.788(11) . ?
U2 O6 2.312(6) . ?
U2 O3 2.364(7) 8_455 ?
U2 O3 2.364(7) 13 ?
U2 O3 2.393(7) . ?
U2 O3 2.393(7) 12 ?
U2 U2 3.8737(6) 13 ?
U2 U2 3.8737(6) 13_455 ?
O3 U2 2.364(7) 13 ?
O6 U2 2.312(6) 2 ?
