K~3~H(SeO~4~)~2~ at 297 and 30 K
Ichikawa, Mizuhiko; Gustafsson, Torbjörn; Olovsson, Ivar; Acta Crystallographica Section C 50 (1994) 330–332; doi:10.1107/S0108270193009709

data_2009509
_publ_section_title
;
 K~3~H(SeO~4~)~2~ at 297 and 30 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              330
_journal_page_last               332
_journal_paper_doi               10.1107/S0108270193009709
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'K3 , [H O8 Se2]'
_chemical_formula_structural     'K3 H (Se O4)2'
_chemical_formula_sum            'H K3 O8 Se2'
_chemical_formula_weight         404.2
_chemical_name_systematic
;
Tripotassium hydrogenbis(selenate)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.638(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1325(5)
_cell_length_b                   5.9042(3)
_cell_length_c                   14.9620(7)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    297
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      25.7
_cell_volume                     869.85(8)
_computing_cell_refinement       'LATCON (Lundgren, 1983)'
_computing_data_collection       DIF4
_computing_data_reduction        'STOEDATRED & ABSSTOE (Lundgren, 1983)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'DUPALS (Lundgren, 1983)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       HUBER/STOE/ARACOR
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus Philips Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5495
_diffrn_reflns_theta_max         39.94
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  240
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    9.86
_exptl_absorpt_correction_T_max  0.4658
_exptl_absorpt_correction_T_min  0.2868
_exptl_absorpt_correction_type   'ABSSTOE gaussian'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.086
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             760
_refine_diff_density_max         0.8
_refine_diff_density_min         -0.9
_refine_ls_extinction_coef       74.E2(3)
_refine_ls_extinction_method     'B-C type 1 Lorenzian isotropic'
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         5483
_refine_ls_R_factor_obs          0.0855
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0561
_reflns_number_observed          2697
_reflns_number_total             2697
_reflns_observed_criterion       '< 15sigma(I)'
_cod_data_source_file            ab1083.cif
_cod_data_source_block           297K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 7 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        869.86(6)
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_original_formula_sum        'H1 K3 O8 Se2'
_cod_database_code               2009509