#------------------------------------------------------------------------------
#$Date: 2021-02-23 11:59:26 +0200 (Tue, 23 Feb 2021) $
#$Revision: 262157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1560577
loop_
_publ_author_name
'Gong, Pifu'
'Luo, Siyang'
'Huang, Qian'
'Yang, Yi'
'Jiang, Xingxing'
'Liang, Fei'
'Chen, Chuangtian'
'Lin, Zheshuai'
_publ_section_title
;
 An alkaline tin(II) halide compound Na 3 Sn 2 F 6 Cl: Synthesis,
 structure, and characterization
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              104
_journal_page_last               108
_journal_paper_doi               10.1016/j.jssc.2017.01.023
_journal_volume                  248
_journal_year                    2017
_chemical_formula_sum            'Cl F6 Na3 Sn2'
_chemical_formula_weight         455.80
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.7407(3)
_cell_length_b                   5.7407(3)
_cell_length_c                   43.503(3)
_cell_measurement_reflns_used    1141
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.81
_cell_volume                     1241.59(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            2277
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.809
_exptl_absorpt_coefficient_mu    6.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.658
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.683
_refine_diff_density_min         -3.777
_refine_diff_density_rms         0.518
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0454
_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)+(0.0755P)²+6.2630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                231
_reflns_number_total             254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2017-249-104.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        1241.60(15)
_cod_database_code               1560577
_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   0.507
_shelx_estimated_absorpt_t_max   0.622
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.3333 0.6667 0.55811(2) 0.0158(5) Uani 1 3 d S T P . .
Cl1 Cl 0.6667 0.3333 0.5833 0.0339(13) Uani 1 6 d S T P . .
Na2 Na 0.0000 0.0000 0.5000 0.0169(15) Uani 1 6 d S T P . .
Na1 Na 0.6667 0.3333 0.51845(13) 0.0224(13) Uani 1 3 d S T P . .
F005 F 0.2879(6) 0.3757(6) 0.52689(7) 0.0209(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F005 Sn01 F005 81.47(13) . 2_665
F005 Sn01 F005 81.47(13) . 3_565
F005 Sn01 F005 81.47(13) 2_665 3_565
F005 Sn01 Na1 48.89(8) . 19_666
F005 Sn01 Na1 48.89(9) 2_665 19_666
F005 Sn01 Na1 48.89(8) 3_565 19_666
F005 Sn01 Na1 66.39(10) . 1_455
F005 Sn01 Na1 108.52(12) 2_665 1_455
F005 Sn01 Na1 34.12(10) 3_565 1_455
Na1 Sn01 Na1 62.50(8) 19_666 1_455
F005 Sn01 Na1 108.52(12) . 1_565
F005 Sn01 Na1 34.12(10) 2_665 1_565
F005 Sn01 Na1 66.39(10) 3_565 1_565
Na1 Sn01 Na1 62.50(8) 19_666 1_565
Na1 Sn01 Na1 100.38(10) 1_455 1_565
F005 Sn01 Na1 34.12(10) . .
F005 Sn01 Na1 66.39(10) 2_665 .
F005 Sn01 Na1 108.52(12) 3_565 .
Na1 Sn01 Na1 62.50(8) 19_666 .
Na1 Sn01 Na1 100.38(10) 1_455 .
Na1 Sn01 Na1 100.38(10) 1_565 .
Na1 Cl1 Na1 180.0 16_545 .
F005 Na2 F005 180.00(12) 21_556 3
F005 Na2 F005 95.99(10) 21_556 19_556
F005 Na2 F005 84.01(10) 3 19_556
F005 Na2 F005 95.99(10) 21_556 20_556
F005 Na2 F005 84.01(10) 3 20_556
F005 Na2 F005 95.99(10) 19_556 20_556
F005 Na2 F005 84.01(10) 21_556 2
F005 Na2 F005 95.99(10) 3 2
F005 Na2 F005 84.01(10) 19_556 2
F005 Na2 F005 180.0 20_556 2
F005 Na2 F005 84.01(10) 21_556 .
F005 Na2 F005 95.99(10) 3 .
F005 Na2 F005 180.00(12) 19_556 .
F005 Na2 F005 84.01(10) 20_556 .
F005 Na2 F005 95.99(10) 2 .
F005 Na2 Na1 107.88(9) 21_556 .
F005 Na2 Na1 72.12(9) 3 .
F005 Na2 Na1 137.04(9) 19_556 .
F005 Na2 Na1 47.45(11) 20_556 .
F005 Na2 Na1 132.55(11) 2 .
F005 Na2 Na1 42.96(9) . .
F005 Na2 Na1 72.12(9) 21_556 19_556
F005 Na2 Na1 107.88(9) 3 19_556
F005 Na2 Na1 42.96(9) 19_556 19_556
F005 Na2 Na1 132.54(11) 20_556 19_556
F005 Na2 Na1 47.46(11) 2 19_556
F005 Na2 Na1 137.04(9) . 19_556
Na1 Na2 Na1 180.0 . 19_556
F005 Na2 Na1 42.96(9) 21_556 19_666
F005 Na2 Na1 137.04(9) 3 19_666
F005 Na2 Na1 132.55(11) 19_556 19_666
F005 Na2 Na1 72.12(9) 20_556 19_666
F005 Na2 Na1 107.88(9) 2 19_666
F005 Na2 Na1 47.46(11) . 19_666
Na1 Na2 Na1 65.36(7) . 19_666
Na1 Na2 Na1 114.64(7) 19_556 19_666
F005 Na2 Na1 137.04(9) 21_556 1_445
F005 Na2 Na1 42.96(9) 3 1_445
F005 Na2 Na1 47.45(11) 19_556 1_445
F005 Na2 Na1 107.88(9) 20_556 1_445
F005 Na2 Na1 72.12(9) 2 1_445
F005 Na2 Na1 132.54(11) . 1_445
Na1 Na2 Na1 114.64(7) . 1_445
Na1 Na2 Na1 65.36(7) 19_556 1_445
Na1 Na2 Na1 180.0 19_666 1_445
F005 Na2 Na1 47.46(11) 21_556 1_455
F005 Na2 Na1 132.54(11) 3 1_455
F005 Na2 Na1 107.88(9) 19_556 1_455
F005 Na2 Na1 137.04(9) 20_556 1_455
F005 Na2 Na1 42.96(9) 2 1_455
F005 Na2 Na1 72.12(9) . 1_455
Na1 Na2 Na1 114.64(7) . 1_455
Na1 Na2 Na1 65.36(7) 19_556 1_455
Na1 Na2 Na1 65.36(7) 19_666 1_455
Na1 Na2 Na1 114.64(7) 1_445 1_455
F005 Na2 Na1 132.54(11) 21_556 19_656
F005 Na2 Na1 47.46(11) 3 19_656
F005 Na2 Na1 72.12(9) 19_556 19_656
F005 Na2 Na1 42.96(9) 20_556 19_656
F005 Na2 Na1 137.04(9) 2 19_656
F005 Na2 Na1 107.88(9) . 19_656
Na1 Na2 Na1 65.36(7) . 19_656
Na1 Na2 Na1 114.64(7) 19_556 19_656
Na1 Na2 Na1 114.64(7) 19_666 19_656
Na1 Na2 Na1 65.36(7) 1_445 19_656
Na1 Na2 Na1 180.00(19) 1_455 19_656
F005 Na1 F005 117.58(8) 2_655 3_665
F005 Na1 F005 117.58(8) 2_655 .
F005 Na1 F005 117.58(8) 3_665 .
F005 Na1 F005 137.3(2) 2_655 19_666
F005 Na1 F005 77.83(15) 3_665 19_666
F005 Na1 F005 81.17(14) . 19_666
F005 Na1 F005 81.17(14) 2_655 20_556
F005 Na1 F005 137.3(2) 3_665 20_556
F005 Na1 F005 77.84(15) . 20_556
F005 Na1 F005 64.90(17) 19_666 20_556
F005 Na1 F005 77.83(15) 2_655 21_656
F005 Na1 F005 81.17(14) 3_665 21_656
F005 Na1 F005 137.3(2) . 21_656
F005 Na1 F005 64.90(17) 19_666 21_656
F005 Na1 F005 64.90(17) 20_556 21_656
F005 Na1 Cl1 80.96(16) 2_655 .
F005 Na1 Cl1 80.96(16) 3_665 .
F005 Na1 Cl1 80.95(16) . .
F005 Na1 Cl1 141.71(10) 19_666 .
F005 Na1 Cl1 141.71(10) 20_556 .
F005 Na1 Cl1 141.71(10) 21_656 .
F005 Na1 Sn01 99.05(16) 2_655 19_666
F005 Na1 Sn01 99.04(16) 3_665 19_666
F005 Na1 Sn01 99.05(16) . 19_666
F005 Na1 Sn01 38.29(10) 19_666 19_666
F005 Na1 Sn01 38.29(10) 20_556 19_666
F005 Na1 Sn01 38.29(10) 21_656 19_666
Cl1 Na1 Sn01 180.0 . 19_666
F005 Na1 Na2 41.67(8) 2_655 1_655
F005 Na1 Na2 87.10(8) 3_665 1_655
F005 Na1 Na2 155.31(9) . 1_655
F005 Na1 Na2 106.72(16) 19_666 1_655
F005 Na1 Na2 84.41(12) 20_556 1_655
F005 Na1 Na2 41.89(7) 21_656 1_655
Cl1 Na1 Na2 103.61(9) . 1_655
Sn01 Na1 Na2 76.39(9) 19_666 1_655
F005 Na1 Na2 87.10(8) 2_655 .
F005 Na1 Na2 155.31(8) 3_665 .
F005 Na1 Na2 41.67(8) . .
F005 Na1 Na2 84.41(12) 19_666 .
F005 Na1 Na2 41.89(7) 20_556 .
F005 Na1 Na2 106.72(16) 21_656 .
Cl1 Na1 Na2 103.61(9) . .
Sn01 Na1 Na2 76.39(9) 19_666 .
Na2 Na1 Na2 114.64(7) 1_655 .
F005 Na1 Na2 155.31(9) 2_655 1_665
F005 Na1 Na2 41.67(7) 3_665 1_665
F005 Na1 Na2 87.10(8) . 1_665
F005 Na1 Na2 41.89(7) 19_666 1_665
F005 Na1 Na2 106.72(16) 20_556 1_665
F005 Na1 Na2 84.41(12) 21_656 1_665
Cl1 Na1 Na2 103.61(9) . 1_665
Sn01 Na1 Na2 76.39(9) 19_666 1_665
Na2 Na1 Na2 114.64(7) 1_655 1_665
Na2 Na1 Na2 114.64(7) . 1_665
F005 Na1 Na1 142.61(15) 2_655 19_666
F005 Na1 Na1 98.61(8) 3_665 19_666
F005 Na1 Na1 42.39(7) . 19_666
F005 Na1 Na1 38.78(11) 19_666 19_666
F005 Na1 Na1 64.98(15) 20_556 19_666
F005 Na1 Na1 100.1(2) 21_656 19_666
Cl1 Na1 Na1 115.84(16) . 19_666
Sn01 Na1 Na1 64.16(16) 19_666 19_666
Na2 Na1 Na1 140.5(3) 1_655 19_666
Na2 Na1 Na1 57.32(4) . 19_666
Na2 Na1 Na1 57.32(4) 1_665 19_666
Sn01 F005 Na2 147.32(16) . .
Sn01 F005 Na1 116.11(16) . .
Na2 F005 Na1 95.37(13) . .
Sn01 F005 Na1 92.82(14) . 19_666
Na2 F005 Na1 90.65(12) . 19_666
Na1 F005 Na1 98.83(14) . 19_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn01 F005 2.066(3) .
Sn01 F005 2.066(3) 2_665
Sn01 F005 2.066(3) 3_565
Sn01 Na1 3.331(6) 19_666
Sn01 Na1 3.737(3) 1_455
Sn01 Na1 3.737(3) 1_565
Sn01 Na1 3.737(3) .
Cl1 Na1 2.823(6) 16_545
Cl1 Na1 2.823(6) .
Na2 F005 2.277(3) 21_556
Na2 F005 2.277(3) 3
Na2 F005 2.277(3) 19_556
Na2 F005 2.277(3) 20_556
Na2 F005 2.277(3) 2
Na2 F005 2.277(3) .
Na2 Na1 3.4102(14) .
Na2 Na1 3.4102(14) 19_556
Na2 Na1 3.4102(14) 19_666
Na2 Na1 3.4102(14) 1_445
Na2 Na1 3.4102(14) 1_455
Na2 Na1 3.4102(14) 19_656
Na1 F005 2.334(3) 2_655
Na1 F005 2.334(3) 3_665
Na1 F005 2.334(3) .
Na1 F005 2.513(5) 19_666
Na1 F005 2.513(5) 20_556
Na1 F005 2.513(5) 21_656
Na1 Sn01 3.330(6) 19_666
Na1 Na2 3.4102(14) 1_655
Na1 Na2 3.4102(14) 1_665
Na1 Na1 3.683(5) 19_666
F005 Na1 2.513(5) 19_666
