Ammonium Uranyl Hydrogenselenite Selenite
Koskenlinna, M.; Valkonen, J.; Acta Crystallographica Section C 52 (1996) 1857–1859; doi:10.1107/S0108270196002053

data_2005228
_publ_section_title
;
 Ammonium Uranyl Hydrogenselenite Selenite
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1857
_journal_page_last               1859
_journal_paper_doi               10.1107/S0108270196002053
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(N H4)[U O2 (H Se O3) (Se O3)]'
_chemical_formula_structural     'N H4 U O2 H Se O3 Se O3'
_chemical_formula_sum            'H5 N O8 Se2 U'
_chemical_formula_weight         542.99
_chemical_name_common            'Ammonium Uranyl Hydrogenselenite Selenite'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
;
International Tables for X-ray Crystallography
(1974, Vol. IV, Tables 2.2B and 2.3.1)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.348(2)
_cell_length_b                   10.326(2)
_cell_length_c                   9.929(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     849.4(3)
_computing_cell_refinement       CAD4_Software
_computing_data_collection       CAD4_Software_(Enraf-Nonius,_1989)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    Direct_methods_(MULTAN11/82,_Main_et_al.,_1982)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2605
_diffrn_reflns_theta_max         29.96
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    26.621
_exptl_absorpt_correction_T_max  0.190
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type
'empirical via \y-scan (North, Phillips & Mathews, 1968) and spherical'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.25
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.263
_refine_ls_extinction_coef       0.26E-06
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   0.503
_refine_ls_hydrogen_treatment    H_atoms_not_included
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1761
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\sF^2^+(0.02*F)^2^+1.00]  (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          1761
_reflns_number_total             2605
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            br1138.cif
_cod_data_source_block           NUSe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\sF^2^+(0.02*F)^2^+1.00] (Killean & Lawrence, 1969)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\sF^2^+(0.02*F)^2^+1.00]
(Killean & Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'H5 N1 O8 Se2 U1'
_cod_database_code               2005228