#------------------------------------------------------------------------------
#$Date: 2016-12-19 04:13:03 +0100 (lun 19 de dic de 2016) $
#$Revision: 189213 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/34/2013421.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_2013421
loop_
_publ_author_name
'Shuvalov, Robert R.'
'Burns, Peter C.'
_publ_section_title
;
 A monoclinic polymorph of uranyl dinitrate trihydrate,
 [UO₂(NO₃)₂(H₂O)₂]·H₂O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i71
_journal_page_last               i73
_journal_paper_doi               10.1107/S0108270103012113
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[U O2 (N O3)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'H4 N2 O10 U, H2 O'
_chemical_formula_sum            'H6 N2 O11 U'
_chemical_formula_weight         448.1
_chemical_name_common            'uranyl dinitrate trihydrate'
_chemical_name_systematic        'diaquadinitratouranyl(VI) hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.401(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1797(15)
_cell_length_b                   8.954(3)
_cell_length_c                   14.301(4)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.70
_cell_volume                     907.0(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material
'SHELXTL NT (Bruker, 1998) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9795
_diffrn_reflns_theta_full        34.42
_diffrn_reflns_theta_max         34.42
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.948
_exptl_absorpt_correction_T_max  0.3752
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XPREP; Bruker, 1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.785
_refine_ls_extinction_coef       0.00110(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)-1.0571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                2219
_reflns_number_total             3706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fa1015.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

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        907.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013421
_cod_database_fobs_code          2013421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
U 0.11836(3) 0.20766(2) 0.37909(2) 0.03531(8) Uani d . 1 . . U 0
N1 0.4627(7) 0.0728(6) 0.3287(4) 0.0503(14) Uani d . 1 . . N 0
N2 -0.1763(8) 0.2507(5) 0.2118(4) 0.0434(13) Uani d . 1 . . N 0
O1 0.0347(6) 0.0274(4) 0.3900(3) 0.0517(12) Uani d . 1 . . O 0
O2 0.2085(6) 0.3912(4) 0.3704(3) 0.0568(12) Uani d . 1 . . O 0
O3 -0.1956(6) 0.2888(4) 0.2953(3) 0.0503(11) Uani d . 1 . . O 0
O4 0.3248(6) 0.1142(5) 0.2674(3) 0.0533(12) Uani d . 1 . . O 0
O5 -0.0138(6) 0.2004(4) 0.2055(3) 0.0483(11) Uani d . 1 . . O 0
O6 0.4507(6) 0.1091(5) 0.4129(3) 0.0595(12) Uani d . 1 . . O 0
O7 0.5920(6) -0.0001(5) 0.3044(4) 0.0681(15) Uani d . 1 . . O 0
O8 -0.3020(7) 0.2615(4) 0.1433(3) 0.0554(12) Uani d . 1 . . O 0
O9W 0.2592(6) 0.2126(4) 0.5471(3) 0.0556(11) Uani d . 1 . . O 2
O10W -0.1030(7) 0.3130(4) 0.4781(3) 0.0670(14) Uani d . 1 . . O 2
O11W 0.3919(6) 0.0018(4) 0.0818(3) 0.0533(12) 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
U 0.03720(13) 0.03301(11) 0.03622(13) 0.00012(11) 0.00752(9) 0.00116(11)
N1 0.032(3) 0.048(3) 0.069(5) -0.004(2) 0.002(3) 0.008(3)
N2 0.044(3) 0.038(3) 0.051(4) -0.001(2) 0.015(3) 0.003(2)
O1 0.044(3) 0.038(2) 0.076(4) -0.0037(19) 0.019(2) 0.008(2)
O2 0.068(3) 0.037(2) 0.068(3) 0.001(2) 0.020(3) 0.007(2)
O3 0.056(3) 0.054(2) 0.045(3) 0.011(2) 0.020(2) -0.001(2)
O4 0.046(3) 0.062(3) 0.053(3) 0.010(2) 0.012(2) -0.003(2)
O5 0.045(3) 0.060(3) 0.041(3) 0.010(2) 0.010(2) 0.000(2)
O6 0.043(3) 0.077(3) 0.054(3) 0.008(2) -0.004(2) 0.005(3)
O7 0.040(3) 0.059(3) 0.110(5) 0.010(2) 0.025(3) 0.003(3)
O8 0.052(3) 0.065(3) 0.044(3) 0.005(2) -0.008(2) -0.001(2)
O9W 0.061(3) 0.058(3) 0.045(3) 0.009(2) 0.001(2) 0.001(2)
O10W 0.079(4) 0.089(3) 0.037(3) 0.030(3) 0.020(3) 0.008(2)
O11W 0.052(3) 0.056(3) 0.051(3) -0.004(2) 0.007(2) 0.007(2)
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 0.006 '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'
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'
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 . . 178.6(2) yes
O1 U O3 . . 90.87(17) yes
O2 U O3 . . 90.45(17) yes
O1 U O4 . . 89.77(15) yes
O2 U O4 . . 90.25(15) yes
O1 U O5 . . 89.11(18) yes
O2 U O5 . . 92.17(17) yes
O1 U O6 . . 89.30(16) yes
O2 U O6 . . 89.60(17) yes
O1 U O9W . . 91.26(17) yes
O2 U O9W . . 87.44(17) yes
O1 U O10W . . 92.23(15) yes
O2 U O10W . . 87.87(15) yes
O3 U O4 . . 112.12(14) no
O3 U O5 . . 50.45(12) yes
O3 U O6 . . 162.44(13) no
O4 U O5 . . 61.70(14) yes
O4 U O6 . . 50.32(14) yes
O5 U O6 . . 112.00(13) no
O9W U O3 . . 131.68(13) no
O9W U O4 . . 116.15(15) no
O9W U O5 . . 177.82(12) no
O9W U O6 . . 65.86(14) yes
O9W U O10W . . 68.51(15) yes
O10W U O3 . . 63.18(15) yes
O10W U O4 . . 174.90(15) no
O10W U O5 . . 113.63(15) no
O10W U O6 . . 134.36(15) no
O7 N1 O6 . . 125.3(6) yes
O7 N1 O4 . . 120.1(6) yes
O6 N1 O4 . . 114.6(5) yes
O8 N2 O5 . . 122.6(5) yes
O8 N2 O3 . . 123.5(5) yes
O5 N2 O3 . . 113.9(6) yes
O9W O7 O11W 3_656 . 139.57(18) no
O11W O9W O7 4_566 3_656 113.6(2) no
O11W O10W O8 2 4_566 87.10(16) no
O10W O11W O9W 2_545 4_565 107.4(2) no
O10W O11W O2 2_545 2_645 121.36(17) no
O9W O11W O2 4_565 2_645 129.64(18) no
O10W O11W O7 2_545 . 119.81(16) no
O9W O11W O7 4_565 . 105.36(16) no
O2 O11W O7 2_645 . 61.70(13) no
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 . 1.738(3) yes
U O2 . 1.778(4) yes
U O9W . 2.450(5) yes
U O10W . 2.481(4) yes
U O3 . 2.482(5) yes
U O4 . 2.494(4) yes
U O5 . 2.509(4) yes
U O6 . 2.516(4) yes
N1 O7 . 1.230(6) yes
N1 O6 . 1.265(6) yes
N1 O4 . 1.267(7) yes
N2 O8 . 1.223(7) yes
N2 O5 . 1.268(6) yes
N2 O3 . 1.271(6) yes
O2 O11W 2_655 3.007(6) no
O7 O9W 3_656 2.921(6) no
O7 O11W . 3.272(7) no
O8 O10W 4_565 3.028(5) no
O9W O11W 4_566 2.746(5) yes
O9W O7 3_656 2.921(6) yes
O10W O11W 2 2.705(6) yes
O10W O8 4_566 3.028(5) yes
O11W O10W 2_545 2.705(6) no
O11W O9W 4_565 2.746(5) no
O11W O2 2_645 3.007(6) yes
O11W O7 . 3.272(7) yes
