#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000404.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_2000404
loop_
_publ_author_name
'\<Z\'ak, Z.'
'Ru&#x030A;\<zi\<cka, A.'
_publ_section_title
;
 Structure of potassium amidoselenate K^+^.SeO~3~NH~2~^{-^}
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2254
_journal_page_last               2255
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'K1 Se1 O3 N1 H2'
_chemical_formula_sum            'H2 K N O3 Se'
_chemical_formula_weight         182.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'XTL (Syntex, 1971)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.65(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.075(2)
_cell_length_b                   7.3060(10)
_cell_length_c                   7.533(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      8.25
_cell_volume                     441.43(17)
_diffrn_measurement_device       'KUMA KM-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3042
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        '5, 3'
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.23
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_density_meas      2.706
_exptl_crystal_description       'Regular prisms'
_exptl_crystal_size_rad          0.22
_refine_diff_density_max         2.1
_refine_diff_density_min         -0.8
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1960
_refine_ls_R_factor_obs          '0.065 all; 0.035 obs.'
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '[\s^2^ + (0.04|F~o~|)^2^]^-1^'
_refine_ls_wR_factor_obs         '0.064 all; 0.059 obs.'
_reflns_number_observed          1960
_reflns_number_total             2719
_reflns_observed_criterion       |F~o~|>3.92\s(F~o~)
_[local]_cod_data_source_file    ka1009.cif
_[local]_cod_data_source_block   ka1009_structure_1_of_1
_[local]_cod_chemical_formula_sum_orig 'H2 K1 N1 O3 Se1'
_cod_original_cell_volume        441.40(10)
_cod_database_code               2000404
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K .35300(10) -.37510(10) .11450(10)
Se .25081(3) .10687(3) .09533(3)
O(1) .2736(4) -.0396(3) .2593(3)
O(2) .4106(3) .2415(3) .0967(3)
O(3) .2050(3) -.0020(3) -.0935(3)
N .0762(3) .2566(3) .1060(4)
H(1) -.0203 .1887 .1251
H(2) .0938 .3125 .2188
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Se O(1) . 1.628(2)
Se O(2) . 1.620(2)
Se O(3) . 1.634(2)
Se N . 1.793(3)
H(1) O(3^i^) 2 2.014(2)
H(2) O(3^ii^) 3 2.105(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) Se O(2) 112.00(10)
O)1) Se O(3) 109.60(10)
O(1) Se N 112.80(10)
O(2) Se O(3) 113.60(10)
O(2) Se N 105.00(10)
O(3) Se N 103.70(10)