Ammonium hydrogenselenate(IV)
Weil, Matthias; Acta Crystallographica Section E 62 (2006) i38–i40; doi:10.1107/S1600536806003850

data_2208335
_publ_section_title
;
 Ammonium hydrogenselenate(IV)
;
_journal_coeditor_code           HB6321
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i38
_journal_page_last               i40
_journal_paper_doi               10.1107/S1600536806003850
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'N H4 (H Se O3)'
_chemical_formula_moiety         'N H4, H Se O3'
_chemical_formula_structural     'N H4 (H Se O3)'
_chemical_formula_sum            'H5 N O3 Se'
_chemical_formula_weight         146.01
_chemical_name_common            'Ammonium hydrogenselenite'
_chemical_name_systematic
;
Ammonium hydrogenselenate(IV)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.473(4)
_cell_angle_beta                 72.124(4)
_cell_angle_gamma                89.791(4)
_cell_formula_units_Z            2
_cell_length_a                   5.0660(11)
_cell_length_b                   5.9587(12)
_cell_length_c                   6.9337(14)
_cell_measurement_reflns_used    1344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      3.30
_cell_volume                     186.60(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2107
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.893
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             140
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0368P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                1004
_reflns_number_total             1066
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6321.cif
_cod_data_source_block           I
_cod_database_code               2208335
_cod_database_fobs_code          2208335