#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:26:11 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128105.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_7128105
loop_
_publ_author_name
'Li, Jia-Nuo'
'Li, Xiao-Hui'
'Yao, Wen-Dong'
'Liu, Wenlong'
'Guo, Sheng-Ping'
_publ_section_title
;
 New nonlinear optical-active AAgGa₆S₁₀ (A = K, Rb,
 Cs) featuring {[AgGa₆S₁₀]⁻}∞
  framework and high laser damage threshold.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5175
_journal_page_last               5178
_journal_paper_doi               10.1039/d1cc01275d
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_moiety         'Ag Ga6 K S10'
_chemical_formula_sum            'Ag Ga6 K S10'
_chemical_formula_weight         885.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.293(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8278(11)
_cell_length_b                   6.4318(4)
_cell_length_c                   16.1146(10)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      37.36
_cell_measurement_theta_min      2.60
_cell_volume                     1625.07(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCDr'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12591
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.479
_diffrn_reflns_theta_min         2.598
_exptl_absorpt_coefficient_mu    12.487
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.4496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1396 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.6016.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.621
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.976(6)
_refine_ls_extinction_coef       0.00283(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.0119
_refine_ls_R_factor_gt           0.0117
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0284
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2925
_reflns_number_total             2949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01275d2.cif
_cod_data_source_block           d
_cod_depositor_comments
'Adding full bibliography for 7128104--7128106.cif.'
_cod_database_code               7128105
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.024(6)
 0.976(6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+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
K K 0.30709(9) 0.69353(17) 0.35309(9) 0.0477(3) Uani 1 1 d . . . . .
Ag Ag 0.57900(2) 0.17484(4) 0.18048(3) 0.02275(10) Uani 1 1 d . . . . .
Ga1 Ga 0.05221(3) 0.15964(5) 0.28265(3) 0.00966(11) Uani 1 1 d . . . . .
Ga2 Ga 0.13621(4) 0.16434(5) 0.10520(4) 0.00984(11) Uani 1 1 d . . . . .
Ga3 Ga 0.18745(3) 0.32049(6) 0.51043(3) 0.00972(12) Uani 1 1 d . . . . .
Ga4 Ga 0.36464(3) 0.31303(5) 0.15066(3) 0.00999(12) Uani 1 1 d . . . . .
Ga5 Ga 0.40218(3) 0.17371(6) 0.55292(3) 0.00961(14) Uani 1 1 d . . . . .
Ga6 Ga 0.50326(3) 0.17819(6) 0.37020(4) 0.00954(12) Uani 1 1 d . . . . .
S1 S 0.00000(6) 0.16515(12) 0.00000(6) 0.0097(2) Uani 1 1 d . . . . .
S2 S 0.04648(6) 0.33452(11) 0.40717(6) 0.0085(2) Uani 1 1 d . . . . .
S3 S 0.14377(7) 0.31942(12) 0.23239(7) 0.0114(2) Uani 1 1 d . . . . .
S4 S 0.19382(7) 0.15592(12) 0.63568(7) 0.0115(2) Uani 1 1 d . . . . .
S5 S 0.22495(6) 0.33549(12) 0.04842(6) 0.0099(2) Uani 1 1 d . . . . .
S6 S 0.27719(6) 0.22978(15) 0.44331(6) 0.01485(18) Uani 1 1 d . . . . .
S7 S 0.36692(7) 0.18131(13) 0.27937(7) 0.0154(2) Uani 1 1 d . . . . .
S8 S 0.41176(6) 0.65902(12) 0.18369(7) 0.0098(2) Uani 1 1 d . . . . .
S9 S 0.43264(7) 0.17061(12) 0.06674(7) 0.0122(2) Uani 1 1 d . . . . .
S10 S 0.60285(7) 0.34210(12) 0.33253(6) 0.0115(2) 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
Ag Ag -0.8971 1.1015 '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'
K K 0.2009 0.2494 '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'
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
S3 K Ag 39.60(2) . 3_455 ?
S3 K S7 59.26(3) . . ?
S3 K S8 92.00(4) . . ?
S4 K Ag 40.31(2) 2_564 3_455 ?
S4 K S3 67.22(3) 2_564 . ?
S4 K S7 62.79(3) 2_564 1_565 ?
S4 K S7 92.15(4) 2_564 . ?
S4 K S8 60.80(3) 2_564 . ?
S4 K S10 70.35(4) 2_564 3_455 ?
S6 K Ag 91.03(3) . 3_455 ?
S6 K S3 56.89(3) . . ?
S6 K S4 124.03(4) . 2_564 ?
S6 K S7 58.00(3) . . ?
S6 K S7 172.47(5) . 1_565 ?
S6 K S8 115.85(4) . . ?
S6 K S9 85.87(3) . 2_565 ?
S6 K S10 89.27(4) . 3_455 ?
S7 K Ag 93.19(3) . 3_455 ?
S7 K Ag 96.50(3) 1_565 3_455 ?
S7 K S3 130.01(4) 1_565 . ?
S7 K S7 121.10(5) 1_565 . ?
S7 K S8 63.47(3) 1_565 . ?
S8 K Ag 94.64(3) . 3_455 ?
S8 K S7 57.89(3) . . ?
S9 K Ag 145.46(5) 2_565 3_455 ?
S9 K S3 140.73(4) 2_565 . ?
S9 K S4 148.77(4) 2_565 2_564 ?
S9 K S7 113.68(4) 2_565 . ?
S9 K S7 88.01(3) 2_565 1_565 ?
S9 K S8 117.62(4) 2_565 . ?
S9 K S10 104.68(4) 2_565 3_455 ?
S10 K Ag 40.82(2) 3_455 3_455 ?
S10 K S3 66.48(3) 3_455 . ?
S10 K S7 96.54(4) 3_455 1_565 ?
S10 K S7 125.54(4) 3_455 . ?
S10 K S8 131.12(4) 3_455 . ?
S3 Ag K 65.98(3) 3_545 3_545 ?
S3 Ag S4 101.51(3) 3_545 4_554 ?
S3 Ag S10 99.38(3) 3_545 . ?
S4 Ag K 61.89(3) 4_554 3_545 ?
S4 Ag S10 102.71(3) 4_554 . ?
S9 Ag K 178.44(3) . 3_545 ?
S9 Ag S3 115.21(3) . 3_545 ?
S9 Ag S4 116.65(4) . 4_554 ?
S9 Ag S10 118.59(4) . . ?
S10 Ag K 61.78(3) . 3_545 ?
S3 Ga1 S2 109.84(3) . . ?
S3 Ga1 S8 114.57(4) . 3_445 ?
S3 Ga1 S10 109.02(4) . 3_445 ?
S8 Ga1 S2 104.00(4) 3_445 . ?
S10 Ga1 S2 105.04(4) 3_445 . ?
S10 Ga1 S8 113.79(3) 3_445 3_445 ?
S3 Ga2 S1 112.52(4) . . ?
S3 Ga2 S4 109.30(4) . 2_554 ?
S3 Ga2 S5 108.78(4) . . ?
S4 Ga2 S1 113.38(4) 2_554 . ?
S4 Ga2 S5 103.57(4) 2_554 . ?
S5 Ga2 S1 108.84(4) . . ?
S4 Ga3 S2 111.12(4) . . ?
S4 Ga3 S5 107.01(4) . 2_565 ?
S5 Ga3 S2 104.93(3) 2_565 . ?
S6 Ga3 S2 110.68(4) . . ?
S6 Ga3 S4 119.50(4) . . ?
S6 Ga3 S5 102.13(4) . 2_565 ?
S5 Ga4 S8 105.72(3) . . ?
S7 Ga4 S5 110.68(4) . . ?
S7 Ga4 S8 104.96(4) . . ?
S7 Ga4 S9 124.20(4) . . ?
S9 Ga4 S5 101.64(4) . . ?
S9 Ga4 S8 108.42(4) . . ?
S6 Ga5 S1 102.97(4) . 4 ?
S6 Ga5 S8 112.27(4) . 2_565 ?
S6 Ga5 S9 110.52(4) . 2 ?
S8 Ga5 S1 107.35(4) 2_565 4 ?
S9 Ga5 S1 107.65(4) 2 4 ?
S9 Ga5 S8 115.18(4) 2 2_565 ?
S2 Ga6 S1 106.60(4) 3_545 4 ?
S7 Ga6 S1 103.32(4) . 4 ?
S7 Ga6 S2 109.09(4) . 3_545 ?
S7 Ga6 S10 120.68(4) . . ?
S10 Ga6 S1 107.58(4) . 4 ?
S10 Ga6 S2 108.66(4) . 3_545 ?
Ga2 S1 Ga5 112.00(4) . 4_454 ?
Ga2 S1 Ga6 108.59(5) . 4_454 ?
Ga6 S1 Ga5 112.40(4) 4_454 4_454 ?
Ga1 S2 Ga3 104.12(4) . . ?
Ga1 S2 Ga6 110.08(4) . 3_455 ?
Ga6 S2 Ga3 110.93(4) 3_455 . ?
Ag S3 K 74.42(3) 3_455 . ?
Ga1 S3 K 126.63(4) . . ?
Ga1 S3 Ag 105.27(4) . 3_455 ?
Ga1 S3 Ga2 108.01(4) . . ?
Ga2 S3 K 124.34(4) . . ?
Ga2 S3 Ag 102.96(4) . 3_455 ?
Ag S4 K 77.80(4) 4_455 2_565 ?
Ga2 S4 K 120.74(4) 2 2_565 ?
Ga2 S4 Ag 98.17(4) 2 4_455 ?
Ga3 S4 K 127.31(4) . 2_565 ?
Ga3 S4 Ag 105.09(4) . 4_455 ?
Ga3 S4 Ga2 111.00(5) . 2 ?
Ga2 S5 Ga3 114.09(4) . 2_564 ?
Ga2 S5 Ga4 108.84(4) . . ?
Ga3 S5 Ga4 110.66(4) 2_564 . ?
Ga3 S6 K 101.95(4) . . ?
Ga5 S6 K 103.57(4) . . ?
Ga5 S6 Ga3 105.54(4) . . ?
K S7 K 121.10(5) 1_545 . ?
Ga4 S7 K 136.17(4) . 1_545 ?
Ga4 S7 K 92.57(3) . . ?
Ga4 S7 Ga6 106.28(5) . . ?
Ga6 S7 K 96.84(4) . 1_545 ?
Ga6 S7 K 97.48(4) . . ?
Ga1 S8 K 97.46(4) 3 . ?
Ga1 S8 Ga4 109.37(3) 3 . ?
Ga4 S8 K 90.67(4) . . ?
Ga5 S8 K 137.49(4) 2_564 . ?
Ga5 S8 Ga1 109.93(4) 2_564 3 ?
Ga5 S8 Ga4 109.03(4) 2_564 . ?
Ag S9 K 145.34(4) . 2_564 ?
Ga4 S9 K 103.65(4) . 2_564 ?
Ga4 S9 Ag 97.83(4) . . ?
Ga4 S9 Ga5 108.03(4) . 2_554 ?
Ga5 S9 K 96.62(4) 2_554 2_564 ?
Ga5 S9 Ag 102.24(4) 2_554 . ?
Ag S10 K 77.40(3) . 3_545 ?
Ga1 S10 K 121.28(4) 3 3_545 ?
Ga1 S10 Ag 97.58(4) 3 . ?
Ga6 S10 K 131.09(4) . 3_545 ?
Ga6 S10 Ag 100.83(4) . . ?
Ga6 S10 Ga1 107.50(4) . 3 ?
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
K Ag 3.8379(14) 3_455 ?
K S3 3.6392(15) . ?
K S4 3.4634(16) 2_564 ?
K S6 3.4343(15) . ?
K S7 3.7613(14) . ?
K S7 3.6244(13) 1_565 ?
K S8 3.7545(18) . ?
K S9 3.4348(16) 2_565 ?
K S10 3.4652(17) 3_455 ?
Ag K 3.8380(14) 3_545 ?
Ag S3 2.5399(9) 3_545 ?
Ag S4 2.5401(11) 4_554 ?
Ag S9 2.4794(11) . ?
Ag S10 2.5705(10) . ?
Ga1 S2 2.3326(10) . ?
Ga1 S3 2.2345(11) . ?
Ga1 S8 2.3219(11) 3_445 ?
Ga1 S10 2.2463(9) 3_445 ?
Ga2 S1 2.3035(12) . ?
Ga2 S3 2.2410(11) . ?
Ga2 S4 2.2534(9) 2_554 ?
Ga2 S5 2.2960(11) . ?
Ga3 S2 2.3531(11) . ?
Ga3 S4 2.2469(12) . ?
Ga3 S5 2.3213(10) 2_565 ?
Ga3 S6 2.2310(11) . ?
Ga4 S5 2.3342(11) . ?
Ga4 S7 2.2278(10) . ?
Ga4 S8 2.3575(9) . ?
Ga4 S9 2.2586(10) . ?
Ga5 S1 2.3517(11) 4 ?
Ga5 S6 2.2306(10) . ?
Ga5 S8 2.3189(10) 2_565 ?
Ga5 S9 2.2658(9) 2 ?
Ga6 S1 2.3402(10) 4 ?
Ga6 S2 2.3356(9) 3_545 ?
Ga6 S7 2.2289(13) . ?
Ga6 S10 2.2422(10) . ?
S1 Ga5 2.3517(11) 4_454 ?
S1 Ga6 2.3402(10) 4_454 ?
S2 Ga6 2.3356(9) 3_455 ?
S3 Ag 2.5399(9) 3_455 ?
S4 K 3.4634(16) 2_565 ?
S4 Ag 2.5402(11) 4_455 ?
S4 Ga2 2.2534(9) 2 ?
S5 Ga3 2.3213(10) 2_564 ?
S7 K 3.6244(13) 1_545 ?
S8 Ga1 2.3219(11) 3 ?
S8 Ga5 2.3189(10) 2_564 ?
S9 K 3.4348(16) 2_564 ?
S9 Ga5 2.2658(9) 2_554 ?
S10 K 3.4653(17) 3_545 ?
S10 Ga1 2.2463(9) 3 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.024(6)
2 0.976(6)
