#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:58:13 +0200 (lun 06 de sep de 2021) $
#$Revision: 268839 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/07/7060769.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_7060769
loop_
_publ_author_name
'Gao, Lihua'
'Bian, Gang'
'Yang, Ya'
'Zhang, Bingbing'
'Wu, Xiaowen'
'Wu, Kui'
_publ_section_title
;
 Na4SnS4 and Na4SnSe4 exhibiting multifunctional physicochemical
 performances as potential infrared nonlinear optical crystals and sodium
 ion conductors
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12362
_journal_page_last               12366
_journal_paper_doi               10.1039/D1NJ02565A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'Na4 Se4 Sn'
_chemical_formula_weight         526.49
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-30 deposited with the CCDC.	2021-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1674(7)
_cell_length_b                   8.1674(7)
_cell_length_c                   7.2665(13)
_cell_measurement_reflns_used    3071
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.53
_cell_volume                     484.72(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         3.528
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    17.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.607
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.3091
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details
;
 Flack x determined using 196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(18)
_refine_ls_extinction_coef       0.0052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0419
_reflns_Friedel_coverage         0.640
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                533
_reflns_number_total             561
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02565a3.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060769--7060770.cif.'
_cod_original_cell_volume        484.72(12)
_cod_database_code               7060769
_shelx_shelxl_version_number     2016/6
_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   0.3091
_shelx_estimated_absorpt_t_max   0.7456
_shelx_res_file
;
TITL 1 in P-42(1)c
    1.res
    created by SHELXL-2016/6 at 22:23:48 on 15-Oct-2020
CELL 0.71073   8.1674   8.1674   7.2665  90.000  90.000  90.000
ZERR    2.00   0.0007   0.0007   0.0013   0.000   0.000   0.000
LATT -1
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SYMM 0.5-X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, 0.5-Z
SYMM 0.5-Y, 0.5-X, 0.5+Z
SYMM 0.5+Y, 0.5+X, 0.5+Z
SFAC Na Se Sn
UNIT 8 8 2
L.S. 20
ACTA
BOND
FMAP 2
PLAN 5
FREE Sn1  Na1
TEMP 0
WGHT    0.000000
EXTI    0.005156
FVAR       0.18653
MOLE 1
SN1   3    0.500000    0.500000    1.000000    10.25000    0.02119    0.02119 =
         0.01648    0.00000    0.00000    0.00000
SE1   2    0.405858    0.740341    0.809294    11.00000    0.02232    0.02691 =
         0.01990    0.00546   -0.00031    0.00035
NA1   1    0.093332    0.697995    1.029327    11.00000    0.03098    0.03505 =
         0.02917    0.00211   -0.00578   -0.00111
HKLF 4




REM  1 in P-42(1)c
REM R1 =  0.0202 for     533 Fo > 4sig(Fo)  and  0.0225 for all     561 data
REM     22 parameters refined using      0 restraints

END

WGHT      0.0000      0.0000

REM Highest difference peak  0.529,  deepest hole -0.392,  1-sigma level  0.133
Q1    1   0.4359  0.7729  0.6991  11.00000  0.05    0.53
Q2    1   0.4563  0.6554  0.7366  11.00000  0.05    0.50
Q3    1   0.4099  0.7534  0.6623  11.00000  0.05    0.47
Q4    1   0.3566  0.6859  0.7169  11.00000  0.05    0.45
Q5    1   0.4929  0.4356  1.0986  11.00000  0.05    0.42
;
_shelx_res_checksum              52483
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
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
Sn1 Sn 0.500000 0.500000 1.000000 0.0196(2) Uani 1 4 d S T P . .
Se1 Se 0.40586(6) 0.74034(7) 0.80929(8) 0.0230(2) Uani 1 1 d . . . . .
Na1 Na 0.0933(3) 0.6980(3) 1.0293(3) 0.0317(6) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0212(3) 0.0212(3) 0.0165(3) 0.000 0.000 0.000
Se1 0.0223(3) 0.0269(3) 0.0199(3) 0.0055(3) -0.0003(2) 0.0003(2)
Na1 0.0310(12) 0.0350(12) 0.0292(14) 0.0021(10) -0.0058(11) -0.0011(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 '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'
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
_geom_angle_publ_flag
Se1 Sn1 Se1 107.561(14) 3_567 2_665 ?
Se1 Sn1 Se1 113.36(3) 3_567 4_657 ?
Se1 Sn1 Se1 107.560(14) 2_665 4_657 ?
Se1 Sn1 Se1 107.561(14) 3_567 . ?
Se1 Sn1 Se1 113.36(3) 2_665 . ?
Se1 Sn1 Se1 107.560(14) 4_657 . ?
Se1 Sn1 Na1 130.18(4) 3_567 4_657 ?
Se1 Sn1 Na1 53.36(4) 2_665 4_657 ?
Se1 Sn1 Na1 54.41(4) 4_657 4_657 ?
Se1 Sn1 Na1 122.25(4) . 4_657 ?
Se1 Sn1 Na1 54.41(4) 3_567 3_567 ?
Se1 Sn1 Na1 122.25(4) 2_665 3_567 ?
Se1 Sn1 Na1 130.18(4) 4_657 3_567 ?
Se1 Sn1 Na1 53.36(4) . 3_567 ?
Na1 Sn1 Na1 173.40(8) 4_657 3_567 ?
Se1 Sn1 Na1 53.36(4) 3_567 2_665 ?
Se1 Sn1 Na1 54.41(4) 2_665 2_665 ?
Se1 Sn1 Na1 122.25(4) 4_657 2_665 ?
Se1 Sn1 Na1 130.18(4) . 2_665 ?
Na1 Sn1 Na1 90.190(5) 4_657 2_665 ?
Na1 Sn1 Na1 90.190(5) 3_567 2_665 ?
Sn1 Se1 Na1 103.94(5) . 8_454 ?
Sn1 Se1 Na1 115.72(5) . 6_566 ?
Na1 Se1 Na1 77.85(6) 8_454 6_566 ?
Sn1 Se1 Na1 83.96(5) . 3_567 ?
Na1 Se1 Na1 158.26(6) 8_454 3_567 ?
Na1 Se1 Na1 80.48(4) 6_566 3_567 ?
Sn1 Se1 Na1 83.00(5) . . ?
Na1 Se1 Na1 80.23(6) 8_454 . ?
Na1 Se1 Na1 154.02(7) 6_566 . ?
Na1 Se1 Na1 121.17(3) 3_567 . ?
Sn1 Se1 Na1 125.16(5) . 4_667 ?
Na1 Se1 Na1 118.01(5) 8_454 4_667 ?
Na1 Se1 Na1 106.74(7) 6_566 4_667 ?
Na1 Se1 Na1 70.17(7) 3_567 4_667 ?
Na1 Se1 Na1 71.87(8) . 4_667 ?
Se1 Na1 Se1 134.42(9) 8_455 6_466 ?
Se1 Na1 Se1 90.22(6) 8_455 4_657 ?
Se1 Na1 Se1 134.61(8) 6_466 4_657 ?
Se1 Na1 Se1 87.41(6) 8_455 . ?
Se1 Na1 Se1 88.71(7) 6_466 . ?
Se1 Na1 Se1 85.14(7) 4_657 . ?
Se1 Na1 Se1 105.55(8) 8_455 3_467 ?
Se1 Na1 Se1 83.33(6) 6_466 3_467 ?
Se1 Na1 Se1 93.08(7) 4_657 3_467 ?
Se1 Na1 Se1 166.95(8) . 3_467 ?
Se1 Na1 Na1 134.74(5) 8_455 2_565 ?
Se1 Na1 Na1 86.15(6) 6_466 2_565 ?
Se1 Na1 Na1 58.07(6) 4_657 2_565 ?
Se1 Na1 Na1 117.53(9) . 2_565 ?
Se1 Na1 Na1 51.76(5) 3_467 2_565 ?
Se1 Na1 Na1 51.47(6) 8_455 4_667 ?
Se1 Na1 Na1 89.65(8) 6_466 4_667 ?
Se1 Na1 Na1 122.45(9) 4_657 4_667 ?
Se1 Na1 Na1 56.52(8) . 4_667 ?
Se1 Na1 Na1 133.43(8) 3_467 4_667 ?
Na1 Na1 Na1 172.86(9) 2_565 4_667 ?
Se1 Na1 Na1 99.96(7) 8_455 3_467 ?
Se1 Na1 Na1 50.68(6) 6_466 3_467 ?
Se1 Na1 Na1 144.66(11) 4_657 3_467 ?
Se1 Na1 Na1 128.72(10) . 3_467 ?
Se1 Na1 Na1 51.61(7) 3_467 3_467 ?
Na1 Na1 Na1 92.57(12) 2_565 3_467 ?
Na1 Na1 Na1 89.229(18) 4_667 3_467 ?
Se1 Na1 Na1 134.56(5) 8_455 8_454 ?
Se1 Na1 Na1 50.26(4) 6_466 8_454 ?
Se1 Na1 Na1 95.32(10) 4_657 8_454 ?
Se1 Na1 Na1 48.48(5) . 8_454 ?
Se1 Na1 Na1 119.06(5) 3_467 8_454 ?
Na1 Na1 Na1 83.87(4) 2_565 8_454 ?
Na1 Na1 Na1 89.00(7) 4_667 8_454 ?
Na1 Na1 Na1 100.93(10) 3_467 8_454 ?
Se1 Na1 Na1 51.29(4) 8_455 8_455 ?
Se1 Na1 Na1 161.47(8) 6_466 8_455 ?
Se1 Na1 Na1 49.26(6) 4_657 8_455 ?
Se1 Na1 Na1 109.75(8) . 8_455 ?
Se1 Na1 Na1 78.22(5) 3_467 8_455 ?
Na1 Na1 Na1 83.87(4) 2_565 8_455 ?
Na1 Na1 Na1 101.69(7) 4_667 8_455 ?
Na1 Na1 Na1 114.18(11) 3_467 8_455 ?
Na1 Na1 Na1 143.19(14) 8_454 8_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se1 2.5228(6) 3_567 ?
Sn1 Se1 2.5228(6) 2_665 ?
Sn1 Se1 2.5228(6) 4_657 ?
Sn1 Se1 2.5229(6) . ?
Sn1 Na1 3.700(2) 4_657 ?
Sn1 Na1 3.700(2) 3_567 ?
Sn1 Na1 3.700(2) 2_665 ?
Se1 Na1 2.909(2) 8_454 ?
Se1 Na1 2.942(2) 6_566 ?
Se1 Na1 2.986(2) 3_567 ?
Se1 Na1 3.032(3) . ?
Se1 Na1 3.226(2) 4_667 ?
Na1 Na1 3.576(5) 2_565 ?
Na1 Na1 3.676(3) 4_667 ?
Na1 Na1 3.676(3) 3_467 ?
Na1 Na1 3.8291(16) 8_454 ?
Na1 Na1 3.8291(16) 8_455 ?
