High-Pressure Synthesis and Structure Determination of K6(SeO4)(SeO5), the First Potassium Orthoselenate(VI)
Orosel, Denis; Dinnebier, Robert; Jansen, Martin; Inorganic Chemistry 45 (2006) 10947–10950; doi:10.1021/ic061548v

data_4333154
_publ_section_title
;
 High-Pressure Synthesis and Structure Determination of K6(SeO4)(SeO5),
 the First Potassium Orthoselenate(VI)
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10947
_journal_page_last               10950
_journal_paper_doi               10.1021/ic061548v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_analytical     K6_O9_Se2
_chemical_formula_structural     K6(SeO4)(SeO5)
_chemical_formula_sum            'K6 O9 Se2'
_chemical_formula_weight         536.50
_chemical_name_common            'potassium orthoselenate(VI)'
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_date             2006-08-15T12:33
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-08-15T12:33  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.1259(1)
_cell_length_b                   8.1259
_cell_length_c                   17.4953(2)
_cell_volume                     1155.219(19)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_polarisn_ratio 0.03
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.64895
_diffrn_source                   synchrotron
_diffrn_source_type              'NSLS beamline X3B1'
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =      1.3000    
Correction is not refined.
;
_pd_block_id                     2006-08-15T12:33|K6Se2O9||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        44.026
_pd_meas_2theta_range_min        4.0
_pd_meas_number_of_points        13343
_pd_phase_name                   K6(SeO4)(SeO5)
_pd_proc_2theta_range_inc        0.003
_pd_proc_2theta_range_max        44.02384
_pd_proc_2theta_range_min        3.997837
_pd_proc_info_datetime           2006-08-15T12:33:08
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 14 terms.
 Shifted Chebyshev function of 1st kind
      1:    86.8560     2:   -67.5766     3:    35.5264     4:   -19.9229    
      5:    8.09833     6:   -4.05008     7:    6.09283     8:   -5.79945    
      9:    2.98035    10:  -0.611263    11:   -2.02869    12:   0.930289    
     13:    1.30515    14:   -1.70622    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  16 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0751
_pd_proc_ls_prof_wR_expected     0.0658
_pd_proc_ls_prof_wR_factor       0.0972
_pd_proc_number_of_points        13343
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.48
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_restraints     8
_refine_ls_R_Fsqd_factor         0.07964
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.885
_reflns_d_resolution_low         7.370
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_total             564
_cod_data_source_file            ic061548vsup1.cif
_cod_data_source_block           K6Se2O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (119
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (662 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1155.21(3)
_cod_database_code               4333154