#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:39:34 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/94/1549420.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_1549420
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 Ge Na2 Se6'
_chemical_formula_weight         731.77
_chemical_name_systematic        Na2Ga2GeSe6
_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                   12.985(4)
_cell_length_b                   23.880(8)
_cell_length_c                   7.585(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2352.0(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4275
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.457
_diffrn_reflns_theta_min         3.225
_exptl_absorpt_coefficient_mu    25.671
_exptl_crystal_density_diffrn    4.133
_exptl_crystal_F_000             2560
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Flack x determined using 330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   1.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         956
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0272
_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)+(0.0248P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.634
_reflns_Friedel_fraction_full    0.756
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                888
_reflns_number_total             956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc01210e2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1549419--1549422.cif.'
_cod_database_code               1549420
_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
Ga1 Ga -0.11865(9) 0.11440(5) 0.25649(17) 0.0177(3) Uani 1 1 d . . .
Ge1 Ge -0.2500 0.2500 0.2797(2) 0.0208(4) Uani 1 2 d S T P
Se1 Se 0.05800(8) 0.13732(5) 0.21509(18) 0.0237(3) Uani 1 1 d . . .
Se2 Se -0.20837(9) 0.17221(5) 0.46362(16) 0.0242(3) Uani 1 1 d . . .
Se4 Se -0.14668(9) 0.02035(5) 0.3532(2) 0.0277(3) Uani 1 1 d . . .
Na1 Na -0.3347(7) 0.0454(4) 0.5301(10) 0.086(3) 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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
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 Ga1 Se4 113.80(6) . .
Se1 Ga1 Se2 115.03(7) . .
Se4 Ga1 Se2 105.44(7) . .
Se1 Ga1 Se1 105.32(7) . 11_454
Se4 Ga1 Se1 101.86(6) . 11_454
Se2 Ga1 Se1 114.82(7) . 11_454
Se4 Ge1 Se4 111.49(11) 11_454 12_454
Se4 Ge1 Se2 110.58(5) 11_454 .
Se4 Ge1 Se2 107.87(4) 12_454 .
Se4 Ge1 Se2 107.87(4) 11_454 14_455
Se4 Ge1 Se2 110.58(5) 12_454 14_455
Se2 Ge1 Se2 108.41(10) . 14_455
Ga1 Se1 Ga1 104.86(7) . 3
Ga1 Se1 Na1 110.28(19) . 9_554
Ga1 Se1 Na1 103.70(17) 3 9_554
Ge1 Se2 Ga1 100.11(7) . .
Ge1 Se2 Na1 112.97(19) . 3
Ga1 Se2 Na1 114.49(19) . 3
Ge1 Se2 Na1 130.95(14) . .
Ga1 Se2 Na1 79.80(13) . .
Na1 Se2 Na1 111.2(3) 3 .
Ge1 Se4 Ga1 104.05(5) 3 .
Ge1 Se4 Na1 117.65(18) 3 .
Ga1 Se4 Na1 94.44(19) . .
Ge1 Se4 Na1 115.38(16) 3 10_454
Ga1 Se4 Na1 105.1(2) . 10_454
Na1 Se4 Na1 115.93(14) . 10_454
Se4 Na1 Se4 110.7(2) . 10_455
Se4 Na1 Se1 141.6(4) . 9_455
Se4 Na1 Se1 87.8(2) 10_455 9_455
Se4 Na1 Se2 97.8(2) . 11_454
Se4 Na1 Se2 140.2(3) 10_455 11_454
Se1 Na1 Se2 86.3(2) 9_455 11_454
Se4 Na1 Se2 73.2(2) . .
Se4 Na1 Se2 128.9(3) 10_455 .
Se1 Na1 Se2 69.2(2) 9_455 .
Se2 Na1 Se2 85.0(2) 11_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 Se1 2.3790(17) .
Ga1 Se4 2.3904(18) .
Ga1 Se2 2.3941(19) .
Ga1 Se1 2.407(2) 11_454
Ge1 Se4 2.3782(16) 11_454
Ge1 Se4 2.3782(16) 12_454
Ge1 Se2 2.3853(17) .
Ge1 Se2 2.3853(17) 14_455
Se1 Ga1 2.407(2) 3
Se1 Na1 2.954(8) 9_554
Se2 Na1 2.990(8) 3
Se2 Na1 3.480(10) .
Se4 Ge1 2.3782(16) 3
Se4 Na1 2.850(8) .
Se4 Na1 2.921(8) 10_454
Na1 Se4 2.921(8) 10_455
Na1 Se1 2.954(8) 9_455
Na1 Se2 2.990(8) 11_454
