#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004218.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_2004218
loop_
_publ_author_name
'Harrison, W. T. A.'
'Dussack, L. L.'
'Jacobson, A. J.'
_publ_section_title
;
 Potassium Vanadium Selenite, K(VO₂)₃(SeO₃)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       'ω-2θ 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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
K(1) 0.0500(10) 0.0500(10) 0.075(3) 0.0252(6) 0.0000 0.0000 K
V(1) 0.0103(3) 0.0105(3) 0.0136(3) 0.0057(3) -0.0002(3) 0.0001(3) V
Se(1) 0.0110(2) 0.0110(2) 0.0104(3) 0.00550(10) 0.0000 0.0000 Se
Se(2) 0.0120(2) 0.0120(2) 0.0092(4) 0.00600(10) 0.0000 0.0000 Se
O(1) 0.018(2) 0.019(2) 0.015(2) 0.0140(10) -0.0010(10) -0.0020(10) O
O(2) 0.018(2) 0.017(2) 0.014(2) 0.0110(10) -0.0010(10) -0.0030(10) O
O(3) 0.015(2) 0.0110(10) 0.019(2) 0.0080(10) -0.0060(10) 0.0000(10) O
O(4) 0.011(2) 0.023(2) 0.020(2) 0.0060(10) 0.0020(10) -0.0100(10) O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
K(1) .3333 .6667 -.0345(3) .0576 Uij K
V(1) .78630(10) .12000(10) -0.21654(9) .0111 Uij V
Se(1) .3333 .6667 .51033(8) .0108 Uij Se
Se(2) .0 .0 .06094(9) .0110 Uij Se
O(1) .8010(6) .2193(6) -.0535(3) .0150 Uij O
O(2) .8835(6) .1344(6) -0.3745(3) .0147 Uij O
O(3) .7441(5) -0.1233(5) -0.1829(3) .0130 Uij O
O(4) .5401(6) .0743(7) -0.2458(3) .0156 Uij O
loop_
_atom_type_symbol
_atom_type_scat_source
K 'International Tables Vol IV Table 2.2B'
V 'International Tables Vol IV Table 2.2B'
Se 'International Tables Vol IV Table 2.2B'
O 'International Tables Vol IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -1 4
2 -2 7
2 -2 12
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(2) K(1) O(2) 2_555 4_665 89.8(2) no
O(2) K(1) O(2) 2_555 6_565 89.8(2) no
O(2) K(1) O(2) 4_665 6_565 89.8(2) no
O(2) K(1) O(3) 2_555 1_565 69.16(9) no
O(2) K(1) O(3) 4_665 1_565 131.88(9) no
O(2) K(1) O(3) 6_565 1_565 130.83(9) no
O(2) K(1) O(3) 2_555 3_555 130.83(9) no
O(2) K(1) O(3) 4_665 3_555 69.16(9) no
O(2) K(1) O(3) 6_565 3_555 131.88(9) no
O(3) K(1) O(3) 1_565 3_555 92.1(2) no
O(2) K(1) O(3) 2_555 5_665 131.88(9) no
O(2) K(1) O(3) 4_665 5_665 130.83(9) no
O(2) K(1) O(3) 6_565 5_665 69.16(9) no
O(3) K(1) O(3) 1_565 5_665 92.1(2) no
O(3) K(1) O(3) 3_555 5_665 92.1(2) no
O(1) V(1) O(2) . . 156.1(2) yes
O(1) V(1) O(3) . . 96.1(3) yes
O(2) V(1) O(3) . . 98.4(3) yes
O(1) V(1) O(3) 1_555 5_765 80.2(2) yes
O(2) V(1) O(3) 1_555 5_765 81.0(2) yes
O(3) V(1) O(3) 1_555 5_765 89.8(3) yes
O(1) V(1) O(4) . . 97.0(2) yes
O(2) V(1) O(4) . . 98.1(2) yes
O(3) V(1) O(4) . . 102.9(2) yes
O(3) V(1) O(4) 5_765 1_555 167.3(2) yes
O(1) V(1) O(4) 1_555 3_655 80.0(2) yes
O(2) V(1) O(4) 1_555 3_655 81.2(2) yes
O(3) V(1) O(4) 1_555 3_655 165.3(3) yes
O(3) V(1) O(4) 5_765 3_655 75.5(2) yes
O(4) V(1) O(4) 1_555 3_655 91.8(4) yes
O(1) Se(1) O(1) 2_555 4_665 103.0(2) yes
O(1) Se(1) O(1) 2_555 6_565 103.0(2) yes
O(1) Se(1) O(1) 4_665 6_565 103.0(2) yes
O(2) Se(2) O(2) 2_445 4_655 102.9(2) yes
O(2) Se(2) O(2) 2_445 6_565 102.9(2) yes
O(2) Se(2) O(2) 4_655 6_565 102.9(2) yes
V(1) O(1) Se(1) 1_555 2_654 129.4(3) yes
V(1) O(2) Se(2) 1_555 2_654 129.6(3) yes
V(1) O(3) V(1) 1_555 3_645 140.2(3) yes
V(1) O(4) V(1) 1_555 5_665 140.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K(1) O(2) 2_555 3.147(4) yes
K(1) O(2) 4_665 3.147(4) yes
K(1) O(2) 6_565 3.147(4) yes
K(1) O(3) 1_565 3.046(4) yes
K(1) O(3) 3_555 3.046(4) yes
K(1) O(3) 5_665 3.046(4) yes
V(1) O(1) 1_555 1.972(3) yes
V(1) O(2) 1_555 1.913(4) yes
V(1) O(3) 1_555 1.648(3) yes
V(1) O(3) 5_765 2.186(3) yes
V(1) O(4) 1_555 1.649(4) yes
V(1) O(4) 3_655 2.172(4) yes
Se(1) O(1) 2_555 1.697(4) yes
Se(1) O(1) 4_665 1.697(4) yes
Se(1) O(1) 6_565 1.697(4) yes
Se(2) O(2) 2_445 1.715(3) yes
Se(2) O(2) 4_655 1.715(3) yes
Se(2) O(2) 6_565 1.715(3) yes
