#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:39:34 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/94/1549422.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_1549422
loop_
_publ_author_name
'Li, Shu-Fang'
'Jiang, Xiao-Ming'
'Fan, Yu-Hang'
'Liu, Bin-Wen'
'Zeng, Hui-Yi'
'Guo, Guo-Cong'
_publ_section_title
;
 New strategy for designing promising mid-infrared nonlinear optical
 materials: narrowing the band gap for large nonlinear optical
 efficiencies and reducing the thermal effect for a high laser-induced
 damage threshold.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              5700
_journal_page_last               5708
_journal_paper_doi               10.1039/c8sc01210e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'Ga2 Na2 S Se5 Sn'
_chemical_formula_weight         730.97
_chemical_name_systematic        Na2Ga2SnSSe5
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.264(4)
_cell_length_b                   23.936(7)
_cell_length_c                   7.514(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2385.6(12)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4337
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.458
_diffrn_reflns_theta_min         3.405
_exptl_absorpt_coefficient_mu    22.007
_exptl_crystal_density_diffrn    4.070
_exptl_crystal_F_000             2560
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details
;
 Flack x determined using 446 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.961(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.504
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0326P)²+27.1823P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                1031
_reflns_number_total             1066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc01210e2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1549419--1549422.cif.'
_cod_database_code               1549422
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Sn1 Sn 0.11685(10) 0.38593(5) 0.68890(17) 0.0202(3) Uani 0.45 1 d . . P
Ga1 Ga 0.11685(10) 0.38593(5) 0.68890(17) 0.0202(3) Uani 0.55 1 d . . P
Ga2 Ga 0.2500 0.2500 0.7160(3) 0.0176(5) Uani 0.9 2 d S T P
Sn2 Sn 0.2500 0.2500 0.7160(3) 0.0176(5) Uani 0.1 2 d S T P
Se1 Se 0.14494(16) 0.48130(9) 0.7879(3) 0.0221(5) Uani 0.5 1 d . . P
S1 S 0.14494(16) 0.48130(9) 0.7879(3) 0.0221(5) Uani 0.5 1 d . . P
Se2 Se -0.05981(12) 0.36230(7) 0.6373(2) 0.0294(5) Uani 1 1 d . . .
Se3 Se 0.20674(13) 0.32755(7) 0.9041(2) 0.0288(4) Uani 1 1 d . . .
Na1 Na -0.1725(9) 0.4558(6) 0.4665(14) 0.087(4) 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
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
Se1 Sn1 Se2 114.42(8) . .
Se1 Sn1 Se3 105.03(8) . .
Se2 Sn1 Se3 116.13(8) . .
Se1 Sn1 Se2 101.82(8) . 7_554
Se2 Sn1 Se2 103.68(8) . 7_554
Se3 Sn1 Se2 115.13(8) . 7_554
S1 Ga2 Se1 0.00(11) 8_544 8_544
S1 Ga2 S1 111.73(14) 8_544 7_554
Se1 Ga2 S1 111.73(14) 8_544 7_554
S1 Ga2 Se1 111.73(14) 8_544 7_554
Se1 Ga2 Se1 111.73(14) 8_544 7_554
S1 Ga2 Se1 0.00(13) 7_554 7_554
S1 Ga2 Se3 106.41(7) 8_544 .
Se1 Ga2 Se3 106.41(7) 8_544 .
S1 Ga2 Se3 112.18(7) 7_554 .
Se1 Ga2 Se3 112.18(7) 7_554 .
S1 Ga2 Se3 112.18(7) 8_544 14
Se1 Ga2 Se3 112.18(7) 8_544 14
S1 Ga2 Se3 106.41(7) 7_554 14
Se1 Ga2 Se3 106.41(7) 7_554 14
Se3 Ga2 Se3 107.95(12) . 14
Sn2 Se1 Ga2 0.00(8) 15_455 15_455
Sn2 Se1 Sn1 102.98(8) 15_455 .
Ga2 Se1 Sn1 102.98(8) 15_455 .
Sn2 Se1 Na1 117.6(3) 15_455 9
Ga2 Se1 Na1 117.6(3) 15_455 9
Sn1 Se1 Na1 94.2(3) . 9
Sn2 Se1 Na1 118.5(2) 15_455 2_565
Ga2 Se1 Na1 118.5(2) 15_455 2_565
Sn1 Se1 Na1 104.8(3) . 2_565
Na1 Se1 Na1 113.7(2) 9 2_565
Sn1 Se2 Ga1 103.21(8) . 15_455
Sn1 Se2 Sn1 103.21(8) . 15_455
Ga1 Se2 Sn1 0.00(6) 15_455 15_455
Sn1 Se2 Na1 112.1(3) . .
Ga1 Se2 Na1 100.6(2) 15_455 .
Sn1 Se2 Na1 100.6(2) 15_455 .
Ga2 Se3 Sn1 99.73(8) . .
Ga2 Se3 Na1 112.9(3) . 7
Sn1 Se3 Na1 112.9(2) . 7
Ga2 Se3 Na1 130.4(2) . 9
Sn1 Se3 Na1 79.07(18) . 9
Na1 Se3 Na1 112.9(4) 7 9
S1 Na1 Se1 0.00(4) 9_454 9_454
S1 Na1 S1 113.2(4) 9_454 2_565
Se1 Na1 S1 113.2(4) 9_454 2_565
S1 Na1 Se1 113.2(4) 9_454 2_565
Se1 Na1 Se1 113.2(4) 9_454 2_565
S1 Na1 Se1 0.00(11) 2_565 2_565
S1 Na1 Se2 142.5(5) 9_454 .
Se1 Na1 Se2 142.5(5) 9_454 .
S1 Na1 Se2 88.1(3) 2_565 .
Se1 Na1 Se2 88.1(3) 2_565 .
S1 Na1 Se3 100.0(3) 9_454 15_454
Se1 Na1 Se3 100.0(3) 9_454 15_454
S1 Na1 Se3 136.2(5) 2_565 15_454
Se1 Na1 Se3 136.2(5) 2_565 15_454
Se2 Na1 Se3 81.4(3) . 15_454
S1 Na1 Se3 74.6(3) 9_454 9_454
Se1 Na1 Se3 74.6(3) 9_454 9_454
S1 Na1 Se3 129.2(4) 2_565 9_454
Se1 Na1 Se3 129.2(4) 2_565 9_454
Se2 Na1 Se3 68.2(3) . 9_454
Se3 Na1 Se3 85.6(3) 15_454 9_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se1 2.430(3) .
Sn1 Se2 2.441(2) .
Sn1 Se3 2.447(2) .
Sn1 Se2 2.467(2) 7_554
Ga2 S1 2.385(2) 8_544
Ga2 Se1 2.385(2) 8_544
Ga2 S1 2.385(2) 7_554
Ga2 Se1 2.385(2) 7_554
Ga2 Se3 2.402(2) .
Ga2 Se3 2.402(2) 14
Se1 Sn2 2.385(2) 15_455
Se1 Ga2 2.385(2) 15_455
Se1 Na1 2.834(11) 9
Se1 Na1 2.870(10) 2_565
Se2 Ga1 2.467(2) 15_455
Se2 Sn1 2.467(2) 15_455
Se2 Na1 2.982(12) .
Se3 Na1 3.015(12) 7
Se3 Na1 3.494(14) 9
Na1 S1 2.834(11) 9_454
Na1 Se1 2.834(11) 9_454
Na1 S1 2.870(10) 2_565
Na1 Se1 2.870(10) 2_565
Na1 Se3 3.015(12) 15_454
Na1 Se3 3.494(14) 9_454
