Potassium Vanadium Selenite, K(VO~2~)~3~(SeO~3~)~2~
Harrison, W. T. A.; Dussack, L. L.; Jacobson, A. J.; Acta Crystallographica Section C 51 (1995) 2473–2476; doi:10.1107/S0108270195008407

data_2004218
_publ_section_title
;
 Potassium Vanadium Selenite, K(VO~2~)~3~(SeO~3~)~2~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2473
_journal_page_last               2476
_journal_paper_doi               10.1107/S0108270195008407
_journal_volume                  51
_journal_year                    1995
_chemical_formula_analytical     'not determined'
_chemical_formula_moiety         '(K + ) (VO2 + )3 (SeO3 2-)2'
_chemical_formula_structural     K(VO~2~)~3~(SeO~3~)~2~
_chemical_formula_sum            'K O12 Se2 V3'
_chemical_formula_weight         541.84
_chemical_melting_point          'decomposes before melting'
_chemical_name_common            'Potassium vanadium selenite'
_chemical_name_systematic
;
Potassium vanadium selenite
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.121(4)
_cell_length_b                   7.121(4)
_cell_length_c                   11.400(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      9
_cell_measurement_theta_min      5
_cell_volume                     500.6(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'RC85 (Baird, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'local routines'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1990)'
_computing_structure_solution    'None (isostructural with known material)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf Nonius CAD4 automated diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1193
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '10000 seconds'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.34
_exptl_absorpt_correction_T_max  0.140
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.60
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.0
_refine_diff_density_min         -1.7
_refine_ls_abs_structure_details
;
Refinement of Flack polarity parameter (Flack, 1983).
Absolute structure as indicated below.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       24(2)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     57
_refine_ls_number_reflns         972
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;Tukey-Prince weighting scheme, fitted using a three-term
Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_all         0.027
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          972
_reflns_number_total             972
_reflns_observed_criterion
'all reflections with F > 0 considered observed'
_cod_data_source_file            br1110.cif
_cod_data_source_block           KVSE
_cod_original_formula_sum        'Se2 V3 K1 O12'
_cod_database_code               2004218