A monoclinic polymorph of uranyl dinitrate trihydrate, [UO~2~(NO~3~)~2~(H~2~O)~2~]·H~2~O
Shuvalov, Robert R.; Burns, Peter C.; Acta Crystallographica Section C 59 (2003) i71–i73; doi:10.1107/S0108270103012113

data_2013421
_publ_section_title
;
 A monoclinic polymorph of uranyl dinitrate trihydrate,
 [UO~2~(NO~3~)~2~(H~2~O)~2~]&#x00B7;H~2~O
;
_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       '\w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)-1.0571P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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