#------------------------------------------------------------------------------
#$Date: 2016-12-19 04:13:03 +0100 (lun 19 de dic de 2016) $
#$Revision: 189213 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/32/2013223.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_2013223
loop_
_publ_author_name
'Hughes, Karrie-Ann'
'Burns, Peter C.'
_publ_section_title
;
 Uranyl dinitrate trihydrate, UO₂(NO₃)₂(H₂O)₃
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i7
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270102021108
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'U O2 (N O3)2 (H2 O)3'
_chemical_formula_moiety         'U O2 (N O3)2 (H2 O)3'
_chemical_formula_sum            'H6 N2 O11 U'
_chemical_formula_weight         448.08
_chemical_name_common            'Uranyl nitrate trihydrate'
_chemical_name_systematic        'Uranyl dinitrate trihydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.697(4)
_cell_angle_beta                 82.041(4)
_cell_angle_gamma                63.642(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0359(15)
_cell_length_b                   7.1730(15)
_cell_length_c                   10.084(2)
_cell_measurement_reflns_used    3612
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      34.49
_cell_measurement_theta_min      3
_cell_volume                     449.65(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL-NT (Bruker, 1998)'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  'Microsoft Word'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Make Model CCD area-detector'
_diffrn_measurement_method       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  0.090
_diffrn_reflns_av_sigmaI/netI    0.094
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9093
_diffrn_reflns_theta_full        34.49
_diffrn_reflns_theta_max         34.49
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.104
_exptl_absorpt_correction_T_max  0.164
_exptl_absorpt_correction_T_min  0.098
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SHELXL97; Sheldrick, 1997a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.08
_refine_diff_density_min         -1.34
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                2138
_reflns_number_total             3614
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1396.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        449.64(16)
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               2013223
_cod_database_fobs_code          2013223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
_atom_site_attached_hydrogens
U1 0.5 0.5 0.5 0.02672(13) Uani d S 1 . . U 0
U2 0.5 0.0 0.0 0.02345(13) Uani d S 1 . . U 0
N1 0.7299(13) 0.7396(12) 0.5443(8) 0.0317(17) Uani d . 1 . . N 0
N2 0.1821(12) 0.3840(11) 0.1100(7) 0.0290(16) Uani d . 1 . . N 0
O1 0.6923(11) 0.2816(10) 0.5820(7) 0.0379(16) Uani d . 1 . . O 0
O2 0.2872(11) 0.5974(10) 0.7145(6) 0.0381(16) Uani d . 1 . . O 2
O3 0.7583(12) 0.6536(11) 0.4372(7) 0.0425(18) Uani d . 1 . . O 0
O4 0.5901(12) 0.7177(12) 0.6281(7) 0.0461(19) Uani d . 1 . . O 0
O5 0.3921(10) 0.0888(9) -0.1553(6) 0.0323(15) Uani d . 1 . . O 0
O6 0.2587(11) -0.1640(11) 0.0681(7) 0.0427(18) Uani d . 1 . . O 2
O7 0.1515(10) 0.2201(10) 0.1133(7) 0.0355(15) Uani d . 1 . . O 0
O8 0.3585(10) 0.3756(9) 0.0545(6) 0.0346(15) Uani d . 1 . . O 0
O9 0.8370(13) 0.8224(12) 0.5642(8) 0.053(2) Uani d . 1 . . O 0
O10 0.0494(12) 0.5377(10) 0.1591(8) 0.0455(19) Uani d . 1 . . O 0
O11 -0.0687(10) -0.0235(10) 0.2683(7) 0.0347(15) Uani d . 1 . . O 2
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
U1 0.0220(3) 0.0269(3) 0.0279(3) -0.0078(2) 0.0013(2) -0.0049(2)
U2 0.0212(3) 0.0219(2) 0.0275(3) -0.0092(2) 0.0034(2) -0.0075(2)
N1 0.023(4) 0.023(4) 0.020(4) -0.011(3) 0.002(3) -0.005(3)
N2 0.021(4) 0.016(3) 0.021(4) -0.007(3) 0.007(3) -0.006(3)
O1 0.027(4) 0.030(3) 0.048(4) -0.006(3) -0.008(3) 0.001(3)
O2 0.039(4) 0.037(4) 0.034(4) -0.014(3) 0.011(3) -0.007(3)
O3 0.039(4) 0.045(4) 0.045(4) -0.019(4) 0.005(4) -0.008(4)
O4 0.041(5) 0.057(5) 0.046(5) -0.026(4) 0.014(4) -0.016(4)
O5 0.037(4) 0.028(3) 0.027(3) -0.010(3) -0.006(3) -0.006(3)
O6 0.041(4) 0.043(4) 0.052(5) -0.027(4) 0.015(4) -0.020(4)
O7 0.029(4) 0.037(4) 0.043(4) -0.018(3) 0.008(3) -0.012(3)
O8 0.031(4) 0.029(3) 0.047(4) -0.015(3) 0.007(3) -0.012(3)
O9 0.056(6) 0.051(5) 0.066(6) -0.031(5) -0.001(4) -0.015(4)
O10 0.042(4) 0.032(4) 0.054(5) -0.015(3) 0.019(4) -0.021(3)
O11 0.030(4) 0.037(4) 0.035(4) -0.013(3) 0.002(3) -0.009(3)
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'
N N 0.0061 0.0033 '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'
H H 0 0 '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
O1 U1 O1 2_666 . 180.0
O1 U1 O2 . . 90.6(3)
O2 U1 O2 2_666 . 180.0
O1 U1 O3 . . 90.4(3)
O2 U1 O3 . . 114.6(2)
O3 U1 O3 . 2_666 180.0
O1 U1 O4 . . 87.6(3)
O2 U1 O4 . . 64.4(2)
O3 U1 O4 . . 50.2(2)
O4 U1 O4 . 2_666 180.0
O5 U2 O5 . 2_655 180.0
O5 U2 O6 . . 89.9(3)
O6 U2 O6 2_655 . 180.0
O5 U2 O7 . . 89.8(3)
O6 U2 O7 . . 64.0(2)
O7 U2 O7 . 2_655 180.0
O5 U2 O8 . . 89.7(2)
O6 U2 O8 . . 115.5(2)
O7 U2 O8 . . 51.4(2)
O8 U2 O8 . 2_655 180.0
O9 N1 O4 . . 124.4(9)
O9 N1 O3 . . 121.9(9)
O4 N1 O3 . . 113.6(8)
O10 N2 O8 . . 121.8(8)
O10 N2 O7 . . 121.1(8)
O8 N2 O7 . . 117.1(7)
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
U1 O1 . 1.738(6) y
U1 O2 . 2.453(6) y
U1 O3 . 2.485(7) y
U1 O4 . 2.490(7) y
U2 O5 . 1.745(6) y
U2 O6 . 2.440(7) y
U2 O7 . 2.473(7) y
U2 O8 . 2.539(6) y
N1 O9 . 1.198(10) ?
N1 O4 . 1.255(10) ?
N1 O3 . 1.269(10) ?
N2 O10 . 1.203(9) ?
N2 O8 . 1.269(9) ?
N2 O7 . 1.281(9) ?
