#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/09/2230978.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_2230978
loop_
_publ_author_name
'Zhang, Hui Ju'
_publ_section_title
;
 Potassium ditin(IV) tris[phosphate(V)], KSn₂(PO₄)₃
;
_journal_coeditor_code           FI2111
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i51
_journal_page_last               i51
_journal_paper_doi               10.1107/S1600536811035604
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'K Sn2 (P O4)3'
_chemical_formula_sum            'K O12 P3 Sn2'
_chemical_formula_weight         561.39
_chemical_name_systematic
;
Potassium ditin(IV) tris[phosphate(V)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.33810(10)
_cell_length_b                   8.33810(10)
_cell_length_c                   23.5508(3)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.58
_cell_volume                     1417.98(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2168
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    6.301
_exptl_absorpt_correction_T_max  0.7435
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.225
_refine_diff_density_min         -2.986
_refine_ls_extinction_coef       0.0063(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0764P)²+11.5796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                591
_reflns_number_total             597
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2111.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2230978
_cod_database_fobs_code          2230978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Sn Sn1 0.0000 0.0000 0.15357(4) 0.0107(5) Uani d S 1 3
Sn Sn2 0.3333 0.6667 0.01858(4) 0.0103(5) Uani d S 1 3
K K1 0.3333 0.6667 0.1667 0.0273(12) Uani d S 1 6
K K2 0.0000 0.0000 0.0000 0.0378(14) Uani d S 1 6
P P3 -0.0441(3) 0.3326(4) 0.08384(9) 0.0117(6) Uani d . 1 1
O O5 -0.0732(11) 0.1435(9) 0.1006(2) 0.0174(15) Uani d . 1 1
O O7 -0.1043(9) 0.4149(9) 0.1310(2) 0.0154(14) Uani d . 1 1
O O8 -0.1477(9) 0.3069(10) 0.0284(3) 0.0208(15) Uani d . 1 1
O O9 0.1599(8) 0.4650(8) 0.0738(2) 0.0140(15) Uani d . 1 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
O5 Sn1 O5 3 2 85.9(2)
O5 Sn1 O5 3 . 85.9(2)
O5 Sn1 O5 2 . 85.9(2)
O5 Sn1 O7 3 14_445 90.7(2)
O5 Sn1 O7 2 14_445 92.1(2)
O5 Sn1 O7 . 14_445 176.2(2)
O5 Sn1 O7 3 15 92.1(2)
O5 Sn1 O7 2 15 176.2(2)
O5 Sn1 O7 . 15 90.7(2)
O7 Sn1 O7 14_445 15 91.2(2)
O5 Sn1 O7 3 13_455 176.2(2)
O5 Sn1 O7 2 13_455 90.7(2)
O5 Sn1 O7 . 13_455 92.1(2)
O7 Sn1 O7 14_445 13_455 91.2(2)
O7 Sn1 O7 15 13_455 91.2(2)
O5 Sn1 K2 3 . 51.89(17)
O5 Sn1 K2 2 . 51.89(17)
O5 Sn1 K2 . . 51.89(17)
O7 Sn1 K2 14_445 . 124.44(17)
O7 Sn1 K2 15 . 124.43(17)
O7 Sn1 K2 13_455 . 124.43(17)
O8 Sn2 O8 10_565 12_665 92.4(2)
O8 Sn2 O8 10_565 11 92.4(2)
O8 Sn2 O8 12_665 11 92.4(2)
O8 Sn2 O9 10_565 3_565 84.6(3)
O8 Sn2 O9 12_665 3_565 100.0(3)
O8 Sn2 O9 11 3_565 167.3(3)
O8 Sn2 O9 10_565 . 100.0(3)
O8 Sn2 O9 12_665 . 167.3(3)
O8 Sn2 O9 11 . 84.6(3)
O9 Sn2 O9 3_565 . 83.8(2)
O8 Sn2 O9 10_565 2_665 167.3(3)
O8 Sn2 O9 12_665 2_665 84.6(3)
O8 Sn2 O9 11 2_665 100.0(3)
O9 Sn2 O9 3_565 2_665 83.8(2)
O9 Sn2 O9 . 2_665 83.8(2)
O8 Sn2 K1 10_565 . 123.56(18)
O8 Sn2 K1 12_665 . 123.56(18)
O8 Sn2 K1 11 . 123.56(18)
O9 Sn2 K1 3_565 . 50.48(17)
O9 Sn2 K1 . . 50.48(17)
O9 Sn2 K1 2_665 . 50.48(17)
O9 K1 O9 14_455 13_565 60.9(2)
O9 K1 O9 14_455 15 60.9(2)
O9 K1 O9 13_565 15 60.9(2)
O9 K1 O9 14_455 3_565 119.1(2)
O9 K1 O9 13_565 3_565 119.1(2)
O9 K1 O9 15 3_565 179.9990(10)
O9 K1 O9 14_455 . 119.1(2)
O9 K1 O9 13_565 . 179.9990(10)
O9 K1 O9 15 . 119.1(2)
O9 K1 O9 3_565 . 60.9(2)
O9 K1 O9 14_455 2_665 179.9990(10)
O9 K1 O9 13_565 2_665 119.1(2)
O9 K1 O9 15 2_665 119.1(2)
O9 K1 O9 3_565 2_665 60.9(2)
O9 K1 O9 . 2_665 60.9(2)
O9 K1 O7 14_455 3_565 103.41(17)
O9 K1 O7 13_565 3_565 72.93(16)
O9 K1 O7 15 3_565 133.24(16)
O9 K1 O7 3_565 3_565 46.76(16)
O9 K1 O7 . 3_565 107.07(16)
O9 K1 O7 2_665 3_565 76.59(17)
O9 K1 O7 14_455 . 72.93(16)
O9 K1 O7 13_565 . 133.23(16)
O9 K1 O7 15 . 103.41(17)
O9 K1 O7 3_565 . 76.59(17)
O9 K1 O7 . . 46.76(16)
O9 K1 O7 2_665 . 107.07(16)
O7 K1 O7 3_565 . 113.68(8)
O9 K1 O7 14_455 15 76.59(17)
O9 K1 O7 13_565 15 107.07(16)
O9 K1 O7 15 15 46.76(16)
O9 K1 O7 3_565 15 133.24(16)
O9 K1 O7 . 15 72.93(16)
O9 K1 O7 2_665 15 103.41(17)
O7 K1 O7 3_565 15 180.0
O7 K1 O7 . 15 66.32(8)
O9 K1 O7 14_455 13_565 107.07(16)
O9 K1 O7 13_565 13_565 46.76(16)
O9 K1 O7 15 13_565 76.59(17)
O9 K1 O7 3_565 13_565 103.41(17)
O9 K1 O7 . 13_565 133.24(16)
O9 K1 O7 2_665 13_565 72.93(16)
O7 K1 O7 3_565 13_565 66.32(8)
O7 K1 O7 . 13_565 180.0
O7 K1 O7 15 13_565 113.68(8)
O9 K1 O7 14_455 14_455 46.76(16)
O9 K1 O7 13_565 14_455 76.59(17)
O9 K1 O7 15 14_455 107.07(16)
O9 K1 O7 3_565 14_455 72.93(16)
O9 K1 O7 . 14_455 103.41(17)
O9 K1 O7 2_665 14_455 133.24(16)
O7 K1 O7 3_565 14_455 66.33(8)
O7 K1 O7 . 14_455 66.33(8)
O7 K1 O7 15 14_455 113.67(8)
O7 K1 O7 13_565 14_455 113.67(8)
O9 K1 O7 14_455 2_665 133.24(16)
O9 K1 O7 13_565 2_665 103.41(17)
O9 K1 O7 15 2_665 72.93(16)
O9 K1 O7 3_565 2_665 107.07(16)
O9 K1 O7 . 2_665 76.59(17)
O9 K1 O7 2_665 2_665 46.76(15)
O7 K1 O7 3_565 2_665 113.67(8)
O7 K1 O7 . 2_665 113.67(8)
O7 K1 O7 15 2_665 66.33(8)
O7 K1 O7 13_565 2_665 66.33(8)
O7 K1 O7 14_455 2_665 180.00(14)
O5 K2 O5 . 12 122.2(2)
O5 K2 O5 . 3 57.8(2)
O5 K2 O5 12 3 180.0(6)
O5 K2 O5 . 11 122.2(2)
O5 K2 O5 12 11 57.8(2)
O5 K2 O5 3 11 122.2(2)
O5 K2 O5 . 2 57.8(2)
O5 K2 O5 12 2 122.2(2)
O5 K2 O5 3 2 57.8(2)
O5 K2 O5 11 2 180.0(3)
O5 K2 O5 . 10 180.0000(10)
O5 K2 O5 12 10 57.8(2)
O5 K2 O5 3 10 122.2(2)
O5 K2 O5 11 10 57.8(2)
O5 K2 O5 2 10 122.2(2)
O5 K2 O8 . 12 83.25(18)
O5 K2 O8 12 12 44.79(16)
O5 K2 O8 3 12 135.21(16)
O5 K2 O8 11 12 95.98(17)
O5 K2 O8 2 12 84.02(17)
O5 K2 O8 10 12 96.75(18)
O5 K2 O8 . 3 96.75(18)
O5 K2 O8 12 3 135.21(16)
O5 K2 O8 3 3 44.79(16)
O5 K2 O8 11 3 84.02(17)
O5 K2 O8 2 3 95.98(17)
O5 K2 O8 10 3 83.25(18)
O8 K2 O8 12 3 180.0(3)
O5 K2 O8 . 11 84.02(17)
O5 K2 O8 12 11 96.75(18)
O5 K2 O8 3 11 83.25(18)
O5 K2 O8 11 11 44.79(16)
O5 K2 O8 2 11 135.21(16)
O5 K2 O8 10 11 95.98(17)
O8 K2 O8 12 11 116.25(7)
O8 K2 O8 3 11 63.75(7)
O5 K2 O8 . 2 95.98(17)
O5 K2 O8 12 2 83.25(18)
O5 K2 O8 3 2 96.75(18)
O5 K2 O8 11 2 135.21(16)
O5 K2 O8 2 2 44.79(16)
O5 K2 O8 10 2 84.02(17)
O8 K2 O8 12 2 63.75(7)
O8 K2 O8 3 2 116.25(7)
O8 K2 O8 11 2 180.0(3)
O5 K2 O8 . 10 135.21(16)
O5 K2 O8 12 10 95.98(17)
O5 K2 O8 3 10 84.02(17)
O5 K2 O8 11 10 96.75(18)
O5 K2 O8 2 10 83.25(18)
O5 K2 O8 10 10 44.79(16)
O8 K2 O8 12 10 116.25(7)
O8 K2 O8 3 10 63.75(7)
O8 K2 O8 11 10 116.25(7)
O8 K2 O8 2 10 63.75(7)
O5 K2 O8 . . 44.79(16)
O5 K2 O8 12 . 84.02(17)
O5 K2 O8 3 . 95.98(17)
O5 K2 O8 11 . 83.25(18)
O5 K2 O8 2 . 96.75(18)
O5 K2 O8 10 . 135.21(16)
O8 K2 O8 12 . 63.75(7)
O8 K2 O8 3 . 116.25(7)
O8 K2 O8 11 . 63.75(7)
O8 K2 O8 2 . 116.25(7)
O8 K2 O8 10 . 180.0
O9 P3 O7 . . 106.8(4)
O9 P3 O8 . . 108.8(4)
O7 P3 O8 . . 113.5(4)
O9 P3 O5 . . 109.6(4)
O7 P3 O5 . . 111.2(3)
O8 P3 O5 . . 106.9(4)
O9 P3 K1 . . 44.3(2)
O7 P3 K1 . . 67.0(3)
O8 P3 K1 . . 142.9(3)
O5 P3 K1 . . 106.8(3)
O9 P3 K2 . . 88.0(2)
O7 P3 K2 . . 160.5(3)
O8 P3 K2 . . 71.8(3)
O5 P3 K2 . . 50.5(2)
K1 P3 K2 . . 121.08(7)
P3 O5 Sn1 . . 146.4(4)
P3 O5 K2 . . 105.3(3)
Sn1 O5 K2 . . 94.2(2)
P3 O7 Sn1 . 13_455 136.9(4)
P3 O7 K1 . . 87.9(3)
Sn1 O7 K1 13_455 . 128.9(2)
P3 O8 Sn2 . 10_565 151.1(4)
P3 O8 K2 . . 83.2(3)
Sn2 O8 K2 10_565 . 124.2(3)
P3 O9 Sn2 . . 140.7(4)
P3 O9 K1 . . 112.7(3)
Sn2 O9 K1 . . 93.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn1 O5 3 2.023(6)
Sn1 O5 2 2.023(6)
Sn1 O5 . 2.023(6)
Sn1 O7 14_445 2.032(6)
Sn1 O7 15 2.033(6)
Sn1 O7 13_455 2.033(6)
Sn1 K2 . 3.6167(9)
Sn2 O8 10_565 2.003(6)
Sn2 O8 12_665 2.003(6)
Sn2 O8 11 2.003(6)
Sn2 O9 3_565 2.045(6)
Sn2 O9 . 2.045(6)
Sn2 O9 2_665 2.045(6)
Sn2 K1 . 3.4876(9)
K1 O9 14_455 2.696(6)
K1 O9 13_565 2.696(6)
K1 O9 15 2.696(6)
K1 O9 3_565 2.696(6)
K1 O9 . 2.696(6)
K1 O9 2_665 2.696(6)
K1 O7 3_565 3.282(7)
K1 O7 . 3.282(7)
K1 O7 15 3.282(7)
K1 O7 13_565 3.282(7)
K1 O7 14_455 3.282(7)
K1 O7 2_665 3.282(7)
K2 O5 . 2.853(6)
K2 O5 12 2.854(6)
K2 O5 3 2.854(6)
K2 O5 11 2.854(6)
K2 O5 2 2.854(6)
K2 O5 10 2.854(6)
K2 O8 12 3.416(7)
K2 O8 3 3.416(7)
K2 O8 11 3.416(7)
K2 O8 2 3.416(7)
K2 O8 10 3.416(7)
K2 O8 . 3.416(7)
P3 O9 . 1.513(6)
P3 O7 . 1.516(6)
P3 O8 . 1.520(6)
P3 O5 . 1.522(6)
O7 Sn1 13_455 2.033(6)
O8 Sn2 10_565 2.003(6)
