Uranyl dinitrate trihydrate, UO~2~(NO~3~)~2~(H~2~O)~3~
Hughes, Karrie-Ann; Burns, Peter C.; Acta Crystallographica Section C 59 (2003) i7–i8; doi:10.1107/S0108270102021108

data_2013223
_publ_section_title
;
 Uranyl dinitrate trihydrate, UO~2~(NO~3~)~2~(H~2~O)~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       \w
_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/[\s^2^(Fo^2^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(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