#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/01/2230165.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_2230165
loop_
_publ_author_name
'Zhao, Dan'
'Li, FeiFei'
'Qiu, Shen'
'Jiao, Jiali'
'Ren, Junran'
_publ_section_title
;
 RbSn₂(PO₄)₃, a NASICON-type phosphate
;
_journal_coeditor_code           WM2466
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i32
_journal_paper_doi               10.1107/S1600536811014310
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Rb Sn2 (P O4)3'
_chemical_formula_moiety         'O12 P3 Rb Sn2'
_chemical_formula_sum            'O12 P3 Rb Sn2'
_chemical_formula_weight         607.76
_chemical_name_systematic
;
rubidium ditin(IV) tris(phosphate)
;
_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                   8.340(4)
_cell_length_b                   8.340(4)
_cell_length_c                   24.007(8)
_cell_measurement_reflns_used    1316
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.5458
_cell_volume                     1446.1(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 2004)'
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Graphite monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3765
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    10.763
_exptl_absorpt_correction_T_max  0.6152
_exptl_absorpt_correction_T_min  0.2221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0259
_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)+(0.0097P)²+13.5872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                711
_reflns_number_total             742
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2466.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1446.1(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2230165
_cod_database_fobs_code          2230165
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.6667 0.3333 -0.01707(2) 0.00467(15) Uani d S 1 3 . .
Rb Rb1 0.3333 0.6667 0.1667 0.0164(3) Uani d S 1 6 . .
P P1 0.3780(2) 0.3319(3) 0.08383(7) 0.0058(2) Uani d . 1 1 . .
O O1 0.2172(6) 0.1463(5) 0.10332(14) 0.0090(9) Uani d . 1 1 . .
Sn Sn2 0.0000 0.0000 0.15528(2) 0.00490(15) Uani d S 1 3 . .
Rb Rb2 0.0000 0.0000 0.0000 0.0227(4) Uani d S 1 6 . .
O O2 0.4497(6) 0.2928(6) 0.03015(16) 0.0119(10) Uani d . 1 1 . .
O O3 0.3083(6) 0.4664(6) 0.07059(16) 0.0093(9) Uani d . 1 1 . .
O O4 0.5248(6) 0.4207(6) 0.12987(14) 0.0103(10) 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'
Rb Rb -0.9393 2.9676 '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
_geom_angle_publ_flag
O2 Sn1 O2 2_655 3_665 91.47(17) ?
O2 Sn1 O2 2_655 . 91.47(17) ?
O2 Sn1 O2 3_665 . 91.47(17) ?
O2 Sn1 O3 2_655 12_655 83.62(17) ?
O2 Sn1 O3 3_665 12_655 102.00(17) ?
O2 Sn1 O3 . 12_655 165.74(17) ?
O2 Sn1 O3 2_655 11 102.00(17) ?
O2 Sn1 O3 3_665 11 165.74(17) ?
O2 Sn1 O3 . 11 83.62(17) ?
O3 Sn1 O3 12_655 11 84.32(17) ?
O2 Sn1 O3 2_655 10_665 165.74(17) ?
O2 Sn1 O3 3_665 10_665 83.62(17) ?
O2 Sn1 O3 . 10_665 102.00(17) ?
O3 Sn1 O3 12_655 10_665 84.32(17) ?
O3 Sn1 O3 11 10_665 84.32(17) ?
O2 Sn1 Rb1 2_655 7_544 124.22(12) ?
O2 Sn1 Rb1 3_665 7_544 124.22(12) ?
O2 Sn1 Rb1 . 7_544 124.22(12) ?
O3 Sn1 Rb1 12_655 7_544 50.81(11) ?
O3 Sn1 Rb1 11 7_544 50.81(11) ?
O3 Sn1 Rb1 10_665 7_544 50.81(11) ?
O3 Rb1 O3 13_565 14_455 58.49(13) ?
O3 Rb1 O3 13_565 15 58.49(13) ?
O3 Rb1 O3 14_455 15 58.49(13) ?
O3 Rb1 O3 13_565 . 180.0 ?
O3 Rb1 O3 14_455 . 121.51(13) ?
O3 Rb1 O3 15 . 121.51(13) ?
O3 Rb1 O3 13_565 3_565 121.51(13) ?
O3 Rb1 O3 14_455 3_565 121.51(13) ?
O3 Rb1 O3 15 3_565 180.0 ?
O3 Rb1 O3 . 3_565 58.49(13) ?
O3 Rb1 O3 13_565 2_665 121.51(13) ?
O3 Rb1 O3 14_455 2_665 180.0 ?
O3 Rb1 O3 15 2_665 121.51(13) ?
O3 Rb1 O3 . 2_665 58.49(13) ?
O3 Rb1 O3 3_565 2_665 58.49(13) ?
O3 Rb1 O4 13_565 13_565 47.14(10) ?
O3 Rb1 O4 14_455 13_565 75.80(10) ?
O3 Rb1 O4 15 13_565 105.07(10) ?
O3 Rb1 O4 . 13_565 132.87(10) ?
O3 Rb1 O4 3_565 13_565 74.93(10) ?
O3 Rb1 O4 2_665 13_565 104.20(10) ?
O3 Rb1 O4 13_565 3_565 104.20(11) ?
O3 Rb1 O4 14_455 3_565 74.93(10) ?
O3 Rb1 O4 15 3_565 132.86(10) ?
O3 Rb1 O4 . 3_565 75.80(11) ?
O3 Rb1 O4 3_565 3_565 47.14(10) ?
O3 Rb1 O4 2_665 3_565 105.07(10) ?
O4 Rb1 O4 13_565 3_565 66.94(5) ?
O3 Rb1 O4 13_565 15 75.80(11) ?
O3 Rb1 O4 14_455 15 105.07(10) ?
O3 Rb1 O4 15 15 47.14(10) ?
O3 Rb1 O4 . 15 104.20(11) ?
O3 Rb1 O4 3_565 15 132.87(10) ?
O3 Rb1 O4 2_665 15 74.93(10) ?
O4 Rb1 O4 13_565 15 113.06(5) ?
O4 Rb1 O4 3_565 15 180.0 ?
O3 Rb1 O4 13_565 14_455 105.07(10) ?
O3 Rb1 O4 14_455 14_455 47.14(10) ?
O3 Rb1 O4 15 14_455 75.80(11) ?
O3 Rb1 O4 . 14_455 74.93(10) ?
O3 Rb1 O4 3_565 14_455 104.20(11) ?
O3 Rb1 O4 2_665 14_455 132.87(10) ?
O4 Rb1 O4 13_565 14_455 113.06(5) ?
O4 Rb1 O4 3_565 14_455 66.94(5) ?
O4 Rb1 O4 15 14_455 113.06(5) ?
O3 Rb1 O4 13_565 2_665 74.93(10) ?
O3 Rb1 O4 14_455 2_665 132.86(10) ?
O3 Rb1 O4 15 2_665 104.20(11) ?
O3 Rb1 O4 . 2_665 105.08(10) ?
O3 Rb1 O4 3_565 2_665 75.80(11) ?
O3 Rb1 O4 2_665 2_665 47.14(10) ?
O4 Rb1 O4 13_565 2_665 66.94(5) ?
O4 Rb1 O4 3_565 2_665 113.06(5) ?
O4 Rb1 O4 15 2_665 66.94(5) ?
O4 Rb1 O4 14_455 2_665 180.0 ?
O3 Rb1 O4 13_565 . 132.86(10) ?
O3 Rb1 O4 14_455 . 104.20(10) ?
O3 Rb1 O4 15 . 74.92(10) ?
O3 Rb1 O4 . . 47.14(10) ?
O3 Rb1 O4 3_565 . 105.08(10) ?
O3 Rb1 O4 2_665 . 75.80(10) ?
O4 Rb1 O4 13_565 . 180.0 ?
O4 Rb1 O4 3_565 . 113.06(5) ?
O4 Rb1 O4 15 . 66.94(5) ?
O4 Rb1 O4 14_455 . 66.94(5) ?
O4 Rb1 O4 2_665 . 113.06(5) ?
O2 P1 O1 . . 106.4(3) ?
O2 P1 O3 . . 108.3(2) ?
O1 P1 O3 . . 110.1(3) ?
O2 P1 O4 . . 114.1(2) ?
O1 P1 O4 . . 110.6(2) ?
O3 P1 O4 . . 107.4(2) ?
O2 P1 Rb2 . . 69.43(19) ?
O1 P1 Rb2 . . 53.44(15) ?
O3 P1 Rb2 . . 86.57(16) ?
O4 P1 Rb2 . . 162.60(19) ?
O2 P1 Rb1 . . 147.0(2) ?
O1 P1 Rb1 . . 103.79(16) ?
O3 P1 Rb1 . . 47.30(15) ?
O4 P1 Rb1 . . 66.10(17) ?
Rb2 P1 Rb1 . . 121.07(4) ?
P1 O1 Sn2 . . 149.8(3) ?
P1 O1 Rb2 . . 101.98(17) ?
Sn2 O1 Rb2 . . 95.11(15) ?
O1 Sn2 O1 . 3 86.16(16) ?
O1 Sn2 O1 . 2 86.16(16) ?
O1 Sn2 O1 3 2 86.16(16) ?
O1 Sn2 O4 . 13 93.48(16) ?
O1 Sn2 O4 3 13 89.54(16) ?
O1 Sn2 O4 2 13 175.70(16) ?
O1 Sn2 O4 . 15_445 175.70(16) ?
O1 Sn2 O4 3 15_445 93.48(16) ?
O1 Sn2 O4 2 15_445 89.54(16) ?
O4 Sn2 O4 13 15_445 90.80(16) ?
O1 Sn2 O4 . 14_455 89.54(16) ?
O1 Sn2 O4 3 14_455 175.70(16) ?
O1 Sn2 O4 2 14_455 93.48(16) ?
O4 Sn2 O4 13 14_455 90.80(16) ?
O4 Sn2 O4 15_445 14_455 90.80(16) ?
O1 Sn2 Rb2 . . 52.06(11) ?
O1 Sn2 Rb2 3 . 52.06(11) ?
O1 Sn2 Rb2 2 . 52.06(11) ?
O4 Sn2 Rb2 13 . 124.70(11) ?
O4 Sn2 Rb2 15_445 . 124.69(11) ?
O4 Sn2 Rb2 14_455 . 124.69(11) ?
O1 Rb2 O1 12 3 180.0(3) ?
O1 Rb2 O1 12 10 56.00(13) ?
O1 Rb2 O1 3 10 124.00(13) ?
O1 Rb2 O1 12 11 56.00(13) ?
O1 Rb2 O1 3 11 124.00(13) ?
O1 Rb2 O1 10 11 56.00(13) ?
O1 Rb2 O1 12 2 124.00(13) ?
O1 Rb2 O1 3 2 56.00(13) ?
O1 Rb2 O1 10 2 124.00(13) ?
O1 Rb2 O1 11 2 180.00(17) ?
O1 Rb2 O1 12 . 124.00(13) ?
O1 Rb2 O1 3 . 56.00(13) ?
O1 Rb2 O1 10 . 180.0 ?
O1 Rb2 O1 11 . 124.00(13) ?
O1 Rb2 O1 2 . 56.00(13) ?
O1 Rb2 O2 12 10 94.20(11) ?
O1 Rb2 O2 3 10 85.80(11) ?
O1 Rb2 O2 10 10 44.81(10) ?
O1 Rb2 O2 11 10 95.50(10) ?
O1 Rb2 O2 2 10 84.50(10) ?
O1 Rb2 O2 . 10 135.19(10) ?
O1 Rb2 O2 12 12 44.81(10) ?
O1 Rb2 O2 3 12 135.19(10) ?
O1 Rb2 O2 10 12 95.50(10) ?
O1 Rb2 O2 11 12 94.20(11) ?
O1 Rb2 O2 2 12 85.80(11) ?
O1 Rb2 O2 . 12 84.50(10) ?
O2 Rb2 O2 10 12 115.54(5) ?
O1 Rb2 O2 12 3 135.19(10) ?
O1 Rb2 O2 3 3 44.81(10) ?
O1 Rb2 O2 10 3 84.50(10) ?
O1 Rb2 O2 11 3 85.80(11) ?
O1 Rb2 O2 2 3 94.20(11) ?
O1 Rb2 O2 . 3 95.50(10) ?
O2 Rb2 O2 10 3 64.46(5) ?
O2 Rb2 O2 12 3 180.00(19) ?
O1 Rb2 O2 12 11 95.50(10) ?
O1 Rb2 O2 3 11 84.50(10) ?
O1 Rb2 O2 10 11 94.20(11) ?
O1 Rb2 O2 11 11 44.81(10) ?
O1 Rb2 O2 2 11 135.19(10) ?
O1 Rb2 O2 . 11 85.80(11) ?
O2 Rb2 O2 10 11 115.54(5) ?
O2 Rb2 O2 12 11 115.54(5) ?
O2 Rb2 O2 3 11 64.46(5) ?
O1 Rb2 O2 12 2 84.50(10) ?
O1 Rb2 O2 3 2 95.50(10) ?
O1 Rb2 O2 10 2 85.80(11) ?
O1 Rb2 O2 11 2 135.19(10) ?
O1 Rb2 O2 2 2 44.81(10) ?
O1 Rb2 O2 . 2 94.20(11) ?
O2 Rb2 O2 10 2 64.46(5) ?
O2 Rb2 O2 12 2 64.46(5) ?
O2 Rb2 O2 3 2 115.54(5) ?
O2 Rb2 O2 11 2 180.0(2) ?
O1 Rb2 O2 12 . 85.80(11) ?
O1 Rb2 O2 3 . 94.20(11) ?
O1 Rb2 O2 10 . 135.19(10) ?
O1 Rb2 O2 11 . 84.50(10) ?
O1 Rb2 O2 2 . 95.50(10) ?
O1 Rb2 O2 . . 44.81(10) ?
O2 Rb2 O2 10 . 180.0 ?
O2 Rb2 O2 12 . 64.47(5) ?
O2 Rb2 O2 3 . 115.53(5) ?
O2 Rb2 O2 11 . 64.46(5) ?
O2 Rb2 O2 2 . 115.54(5) ?
P1 O2 Sn1 . . 148.8(3) ?
P1 O2 Rb2 . . 85.6(2) ?
Sn1 O2 Rb2 . . 125.48(17) ?
P1 O3 Sn1 . 10_665 144.2(3) ?
P1 O3 Rb1 . . 108.91(19) ?
Sn1 O3 Rb1 10_665 . 94.85(15) ?
P1 O4 Sn2 . 13 134.6(3) ?
P1 O4 Rb1 . . 88.59(19) ?
Sn2 O4 Rb1 13 . 128.46(15) ?
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
Sn1 O2 2_655 2.015(4) ?
Sn1 O2 3_665 2.015(4) ?
Sn1 O2 . 2.015(4) y
Sn1 O3 12_655 2.033(4) ?
Sn1 O3 11 2.033(4) y
Sn1 O3 10_665 2.033(4) ?
Sn1 Rb1 7_544 3.5915(13) ?
Rb1 O3 13_565 2.794(4) ?
Rb1 O3 14_455 2.794(4) ?
Rb1 O3 15 2.794(4) ?
Rb1 O3 . 2.793(4) ?
Rb1 O3 3_565 2.794(4) ?
Rb1 O3 2_665 2.794(4) ?
Rb1 O4 13_565 3.289(5) ?
Rb1 O4 3_565 3.288(5) ?
Rb1 O4 15 3.288(5) ?
Rb1 O4 14_455 3.288(5) ?
Rb1 O4 2_665 3.288(5) ?
Rb1 O4 . 3.288(5) ?
P1 O2 . 1.523(4) y
P1 O1 . 1.529(4) y
P1 O3 . 1.533(4) y
P1 O4 . 1.537(4) y
P1 Rb2 . 3.595(2) ?
O1 Sn2 . 2.029(4) ?
O1 Rb2 . 2.952(4) ?
Sn2 O1 3 2.029(4) ?
Sn2 O1 2 2.029(4) ?
Sn2 O4 13 2.033(4) ?
Sn2 O4 15_445 2.033(4) ?
Sn2 O4 14_455 2.033(4) ?
Sn2 Rb2 . 3.7278(13) ?
Rb2 O1 12 2.952(4) ?
Rb2 O1 3 2.952(4) ?
Rb2 O1 10 2.952(4) ?
Rb2 O1 11 2.952(4) ?
Rb2 O1 2 2.952(4) ?
Rb2 O2 10 3.375(5) ?
Rb2 O2 12 3.375(5) ?
Rb2 O2 3 3.375(5) ?
Rb2 O2 11 3.375(5) ?
Rb2 O2 2 3.375(5) ?
Rb2 O2 . 3.376(5) ?
O3 Sn1 10_665 2.034(4) ?
O4 Sn2 13 2.033(4) ?
