#------------------------------------------------------------------------------
#$Date: 2022-07-23 07:06:01 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/41/2244123.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_2244123
loop_
_publ_author_name
'Reuter, Hans'
'Kamaha, Shouassi'
_publ_section_title
;
 Ba₃[Sn(OH)₆][SeO₄]₂·3H₂O, a hydrated 1:2 double salt of
 barium hexahydroxidostannate(IV) and barium selenate(VI)
;
_journal_coeditor_code           PK2667
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022007198
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac
;
Ba3 [Sn (O H)6] [Se O4]2, 3H2 O
;
_chemical_formula_sum            'Ba3 H12 O17 Se2 Sn'
_chemical_formula_weight         972.73
_chemical_name_systematic
;
Tribarium hexahydroxidostannate(IV) bis[selenate(VI)] trihydrate
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.2550(6)
_cell_length_b                   9.2550(6)
_cell_length_c                   11.4441(8)
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.54
_cell_volume                     848.92(10)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006),  Mercury (Macrae et al.
(2020)
;
_computing_publication_material
;
publCIF(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0076
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            112431
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_min         2.541
_exptl_absorpt_coefficient_mu    12.684
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.805
_exptl_crystal_description       needle
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.375
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.037(11)
_refine_ls_extinction_coef       0.00210(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2014/7 (Sheldrick 2015
;
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0081
_refine_ls_R_factor_gt           0.0081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0035P)²+1.0003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0179
_refine_ls_wR_factor_ref         0.0179
_reflns_number_gt                1653
_reflns_number_total             1659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2667sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        848.92(13)
_cod_database_code               2244123
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.173
_shelx_estimated_absorpt_t_max   0.309
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba1 0.85513(2) 0.67674(2) 0.76533(2) 0.00444(4) Uani d 1 . .
Sn Sn1 1.0000 1.0000 0.51521(5) 0.00320(5) Uani d 1 . .
O O1 0.9097(3) 0.7983(3) 0.4052(2) 0.0057(4) Uani d 1 . .
H H1 0.8736 0.6914 0.4403 0.030(7) Uiso d 1 . .
O O2 1.1069(3) 0.9077(3) 0.6279(2) 0.0056(4) Uani d 1 . .
H H2 1.1548 0.8586 0.5787 0.030(7) Uiso d 1 . .
Se Se1 0.6667 0.3333 0.50722(5) 0.00388(9) Uani d 1 . .
Se Se2 0.6667 0.3333 0.96470(5) 0.00512(9) Uani d 1 . .
O O6 0.6667 0.3333 0.8207(3) 0.0072(7) Uani d 1 . .
O O4 0.6667 0.3333 0.3627(4) 0.0076(6) Uani d 1 . .
O O3 0.7824(3) 0.5248(3) 0.55332(19) 0.0108(4) Uani d 1 . .
O O7 0.6848(3) 0.1745(3) 1.0066(2) 0.0106(4) Uani d 1 . .
O O8 0.9600(3) 0.4949(2) 0.23440(18) 0.0095(4) Uani d 1 . .
H H8A 0.8628 0.4361 0.2827 0.054(11) Uiso d 1 . .
H H8B 0.9175 0.4875 0.1568 0.054(11) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Ba1 O2 . . 77.58(7) ?
O3 Ba1 O1 . 5_565 142.66(7) ?
O2 Ba1 O1 . 5_565 99.65(6) ?
O3 Ba1 O1 . 6_655 144.19(7) ?
O2 Ba1 O1 . 6_655 70.22(5) ?
O1 Ba1 O1 5_565 6_655 60.66(10) ?
O3 Ba1 O2 . 3_675 77.32(7) ?
O2 Ba1 O2 . 3_675 60.20(10) ?
O1 Ba1 O2 5_565 3_675 69.60(5) ?
O1 Ba1 O2 6_655 3_675 99.11(6) ?
O3 Ba1 O6 . . 76.38(9) ?
O2 Ba1 O6 . . 144.30(7) ?
O1 Ba1 O6 5_565 . 115.84(7) ?
O1 Ba1 O6 6_655 . 123.39(8) ?
O2 Ba1 O6 3_675 . 134.70(7) ?
O3 Ba1 O8 . 4_765 70.52(6) ?
O2 Ba1 O8 . 4_765 81.46(7) ?
O1 Ba1 O8 5_565 4_765 146.58(6) ?
O1 Ba1 O8 6_655 4_765 89.23(6) ?
O2 Ba1 O8 3_675 4_765 134.31(6) ?
O6 Ba1 O8 . 4_765 67.08(4) ?
O3 Ba1 O8 . 5_565 74.22(6) ?
O2 Ba1 O8 . 5_565 127.90(6) ?
O1 Ba1 O8 5_565 5_565 79.11(7) ?
O1 Ba1 O8 6_655 5_565 139.10(6) ?
O2 Ba1 O8 3_675 5_565 71.31(7) ?
O6 Ba1 O8 . 5_565 66.39(4) ?
O8 Ba1 O8 4_765 5_565 126.49(7) ?
O3 Ba1 O7 . 2_655 126.88(6) ?
O2 Ba1 O7 . 2_655 136.68(7) ?
O1 Ba1 O7 5_565 2_655 80.61(7) ?
O1 Ba1 O7 6_655 2_655 72.68(6) ?
O2 Ba1 O7 3_675 2_655 148.89(7) ?
O6 Ba1 O7 . 2_655 52.54(8) ?
O8 Ba1 O7 4_765 2_655 76.42(6) ?
O8 Ba1 O7 5_565 2_655 94.97(6) ?
O3 Ba1 Se2 . . 103.02(5) ?
O2 Ba1 Se2 . . 155.03(5) ?
O1 Ba1 Se2 5_565 . 94.54(5) ?
O1 Ba1 Se2 6_655 . 99.78(5) ?
O2 Ba1 Se2 3_675 . 144.71(5) ?
O6 Ba1 Se2 . . 26.66(7) ?
O8 Ba1 Se2 4_765 . 75.44(4) ?
O8 Ba1 Se2 5_565 . 74.87(4) ?
O7 Ba1 Se2 2_655 . 27.11(4) ?
O3 Ba1 Sn1 . 4_775 164.39(5) ?
O2 Ba1 Sn1 . 4_775 89.44(5) ?
O1 Ba1 Sn1 5_565 4_775 30.84(5) ?
O1 Ba1 Sn1 6_655 4_775 30.85(5) ?
O2 Ba1 Sn1 3_675 4_775 88.77(5) ?
O6 Ba1 Sn1 . 4_775 118.99(7) ?
O8 Ba1 Sn1 4_765 4_775 116.51(4) ?
O8 Ba1 Sn1 5_565 4_775 108.24(4) ?
O7 Ba1 Sn1 2_655 4_775 68.67(4) ?
Se2 Ba1 Sn1 . 4_775 92.415(12) ?
O3 Ba1 Sn1 . . 68.85(5) ?
O2 Ba1 Sn1 . . 30.61(5) ?
O1 Ba1 Sn1 5_565 . 89.73(5) ?
O1 Ba1 Sn1 6_655 . 89.69(5) ?
O2 Ba1 Sn1 3_675 . 30.89(5) ?
O6 Ba1 Sn1 . . 144.71(7) ?
O8 Ba1 Sn1 4_765 . 105.32(4) ?
O8 Ba1 Sn1 5_565 . 97.70(4) ?
O7 Ba1 Sn1 2_655 . 162.33(4) ?
Se2 Ba1 Sn1 . . 170.516(10) ?
Sn1 Ba1 Sn1 4_775 . 95.571(6) ?
O1 Sn1 O1 3_675 . 86.27(10) ?
O1 Sn1 O1 3_675 2_765 86.27(10) ?
O1 Sn1 O1 . 2_765 86.27(10) ?
O1 Sn1 O2 3_675 . 178.66(12) ?
O1 Sn1 O2 . . 93.93(9) ?
O1 Sn1 O2 2_765 . 95.06(9) ?
O1 Sn1 O2 3_675 2_765 95.07(9) ?
O1 Sn1 O2 . 2_765 178.66(12) ?
O1 Sn1 O2 2_765 2_765 93.93(9) ?
O2 Sn1 O2 . 2_765 84.73(10) ?
O1 Sn1 O2 3_675 3_675 93.93(9) ?
O1 Sn1 O2 . 3_675 95.06(9) ?
O1 Sn1 O2 2_765 3_675 178.66(12) ?
O2 Sn1 O2 . 3_675 84.73(10) ?
O2 Sn1 O2 2_765 3_675 84.73(10) ?
O1 Sn1 Ba1 3_675 5_564 43.93(7) ?
O1 Sn1 Ba1 . 5_564 44.00(7) ?
O1 Sn1 Ba1 2_765 5_564 94.36(7) ?
O2 Sn1 Ba1 . 5_564 135.94(6) ?
O2 Sn1 Ba1 2_765 5_564 137.27(7) ?
O2 Sn1 Ba1 3_675 5_564 86.69(7) ?
O1 Sn1 Ba1 3_675 6_654 94.36(7) ?
O1 Sn1 Ba1 . 6_654 43.93(7) ?
O1 Sn1 Ba1 2_765 6_654 43.99(7) ?
O2 Sn1 Ba1 . 6_654 86.69(7) ?
O2 Sn1 Ba1 2_765 6_654 135.94(6) ?
O2 Sn1 Ba1 3_675 6_654 137.27(7) ?
Ba1 Sn1 Ba1 5_564 6_654 71.188(11) ?
O1 Sn1 Ba1 3_675 4_774 43.99(7) ?
O1 Sn1 Ba1 . 4_774 94.36(7) ?
O1 Sn1 Ba1 2_765 4_774 43.93(7) ?
O2 Sn1 Ba1 . 4_774 137.27(7) ?
O2 Sn1 Ba1 2_765 4_774 86.69(7) ?
O2 Sn1 Ba1 3_675 4_774 135.94(6) ?
Ba1 Sn1 Ba1 5_564 4_774 71.188(11) ?
Ba1 Sn1 Ba1 6_654 4_774 71.188(11) ?
O1 Sn1 Ba1 3_675 . 136.01(7) ?
O1 Sn1 Ba1 . . 85.66(7) ?
O1 Sn1 Ba1 2_765 . 136.07(7) ?
O2 Sn1 Ba1 . . 42.73(7) ?
O2 Sn1 Ba1 2_765 . 93.29(7) ?
O2 Sn1 Ba1 3_675 . 44.06(6) ?
Ba1 Sn1 Ba1 5_564 . 108.832(5) ?
Ba1 Sn1 Ba1 6_654 . 108.833(5) ?
Ba1 Sn1 Ba1 4_774 . 179.974(12) ?
O1 Sn1 Ba1 3_675 2_765 136.08(7) ?
O1 Sn1 Ba1 . 2_765 136.01(7) ?
O1 Sn1 Ba1 2_765 2_765 85.66(7) ?
O2 Sn1 Ba1 . 2_765 44.06(6) ?
O2 Sn1 Ba1 2_765 2_765 42.73(7) ?
O2 Sn1 Ba1 3_675 2_765 93.29(7) ?
Ba1 Sn1 Ba1 5_564 2_765 179.974(12) ?
Ba1 Sn1 Ba1 6_654 2_765 108.832(5) ?
Ba1 Sn1 Ba1 4_774 2_765 108.832(5) ?
Ba1 Sn1 Ba1 . 2_765 71.147(11) ?
O1 Sn1 Ba1 3_675 3_675 85.66(7) ?
O1 Sn1 Ba1 . 3_675 136.07(7) ?
O1 Sn1 Ba1 2_765 3_675 136.01(7) ?
O2 Sn1 Ba1 . 3_675 93.29(7) ?
O2 Sn1 Ba1 2_765 3_675 44.06(6) ?
O2 Sn1 Ba1 3_675 3_675 42.73(7) ?
Ba1 Sn1 Ba1 5_564 3_675 108.832(5) ?
Ba1 Sn1 Ba1 6_654 3_675 179.974(12) ?
Ba1 Sn1 Ba1 4_774 3_675 108.832(5) ?
Ba1 Sn1 Ba1 . 3_675 71.147(11) ?
Ba1 Sn1 Ba1 2_765 3_675 71.147(11) ?
Sn1 O1 Ba1 . 6_654 105.23(9) ?
Sn1 O1 Ba1 . 5_564 105.15(10) ?
Ba1 O1 Ba1 6_654 5_564 108.03(8) ?
Sn1 O1 H1 . . 117.0 ?
Ba1 O1 H1 6_654 . 104.7 ?
Ba1 O1 H1 5_564 . 115.9 ?
Sn1 O2 Ba1 . . 106.66(10) ?
Sn1 O2 Ba1 . 2_765 105.06(9) ?
Ba1 O2 Ba1 . 2_765 109.09(8) ?
Sn1 O2 H2 . . 105.1 ?
Ba1 O2 H2 . . 112.5 ?
Ba1 O2 H2 2_765 . 117.6 ?
O3 Se1 O3 3_665 . 110.09(8) yes
O3 Se1 O3 3_665 2_655 110.09(8) ?
O3 Se1 O3 . 2_655 110.09(8) ?
O3 Se1 O4 3_665 . 108.84(8) ?
O3 Se1 O4 . . 108.84(8) yes
O3 Se1 O4 2_655 . 108.84(8) ?
O7 Se2 O7 3_665 2_655 111.76(9) ?
O7 Se2 O7 3_665 . 111.76(9) yes
O7 Se2 O7 2_655 . 111.76(9) ?
O7 Se2 O6 3_665 . 107.07(10) ?
O7 Se2 O6 2_655 . 107.07(10) ?
O7 Se2 O6 . . 107.07(10) yes
O7 Se2 Ba1 3_665 3_665 139.72(9) ?
O7 Se2 Ba1 2_655 3_665 107.28(9) ?
O7 Se2 Ba1 . 3_665 60.11(9) ?
O6 Se2 Ba1 . 3_665 50.387(8) ?
O7 Se2 Ba1 3_665 2_655 60.11(9) ?
O7 Se2 Ba1 2_655 2_655 139.72(9) ?
O7 Se2 Ba1 . 2_655 107.28(9) ?
O6 Se2 Ba1 . 2_655 50.387(8) ?
Ba1 Se2 Ba1 3_665 2_655 83.696(12) ?
O7 Se2 Ba1 3_665 . 107.28(9) ?
O7 Se2 Ba1 2_655 . 60.11(9) ?
O7 Se2 Ba1 . . 139.72(9) ?
O6 Se2 Ba1 . . 50.387(8) ?
Ba1 Se2 Ba1 3_665 . 83.697(12) ?
Ba1 Se2 Ba1 2_655 . 83.696(12) ?
Se2 O6 Ba1 . 3_665 102.95(7) ?
Se2 O6 Ba1 . 2_655 102.95(7) ?
Ba1 O6 Ba1 3_665 2_655 115.13(5) ?
Se2 O6 Ba1 . . 102.95(7) ?
Ba1 O6 Ba1 3_665 . 115.13(5) ?
Ba1 O6 Ba1 2_655 . 115.13(5) ?
Se1 O3 Ba1 . . 135.14(12) ?
Se2 O7 Ba1 . 3_665 92.78(11) ?
Ba1 O8 Ba1 4_764 6_654 110.53(7) ?
Ba1 O8 H8A 4_764 . 105.3 ?
Ba1 O8 H8A 6_654 . 119.5 ?
Ba1 O8 H8B 4_764 . 114.2 ?
Ba1 O8 H8B 6_654 . 102.6 ?
H8A O8 H8B . . 105.0 ?
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
Ba1 O3 . 2.715(2) ?
Ba1 O2 . 2.737(2) ?
Ba1 O1 5_565 2.777(2) ?
Ba1 O1 6_655 2.779(2) ?
Ba1 O2 3_675 2.782(2) ?
Ba1 O6 . 2.8290(10) ?
Ba1 O8 4_765 2.880(2) ?
Ba1 O8 5_565 2.931(2) ?
Ba1 O7 2_655 3.106(3) ?
Ba1 Se2 . 3.5786(4) ?
Ba1 Sn1 4_775 3.8620(5) ?
Ba1 Sn1 . 3.8639(5) ?
Sn1 O1 3_675 2.052(2) ?
Sn1 O1 . 2.052(2) ?
Sn1 O1 2_765 2.052(2) ?
Sn1 O2 . 2.054(2) ?
Sn1 O2 2_765 2.054(2) ?
Sn1 O2 3_675 2.054(2) ?
Sn1 Ba1 5_564 3.8620(5) ?
Sn1 Ba1 6_654 3.8620(5) ?
Sn1 Ba1 4_774 3.8620(5) ?
Sn1 Ba1 2_765 3.8639(5) ?
Sn1 Ba1 3_675 3.8639(5) ?
O1 Ba1 6_654 2.777(2) ?
O1 Ba1 5_564 2.779(2) ?
O1 H1 . 0.9600 ?
O2 Ba1 2_765 2.782(2) ?
O2 H2 . 0.9600 ?
Se1 O3 3_665 1.633(2) ?
Se1 O3 . 1.634(2) yes
Se1 O3 2_655 1.634(2) ?
Se1 O4 . 1.654(4) yes
Se2 O7 3_665 1.633(2) ?
Se2 O7 2_655 1.633(2) ?
Se2 O7 . 1.633(2) yes
Se2 O6 . 1.648(4) yes
Se2 Ba1 3_665 3.5786(4) ?
Se2 Ba1 2_655 3.5786(4) ?
O6 Ba1 3_665 2.8288(8) ?
O6 Ba1 2_655 2.8288(8) ?
O7 Ba1 3_665 3.106(3) ?
O8 Ba1 4_764 2.880(2) ?
O8 Ba1 6_654 2.931(2) ?
O8 H8A . 0.9600 ?
O8 H8B . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O3 . 0.96 1.86 2.772(3) 157.7
O2 H2 O7 4_764 0.96 1.85 2.773(3) 159.6
O8 H8A O4 . 0.96 1.82 2.775(3) 173.3
O8 H8B O7 2_654 0.96 1.98 2.923(3) 168.7

_cod_database_fobs_code 2244123
