New nonlinear optical-active AAgGa<sub>6</sub>S<sub>10</sub> (A = K, Rb, Cs) featuring {[AgGa<sub>6</sub>S<sub>10</sub>]<sup>-</sup>}<sub>\ιnfty </sub> framework and high laser damage threshold.
Li, Jia-Nuo; Li, Xiao-Hui; Yao, Wen-Dong; Liu, Wenlong; Guo, Sheng-Ping; Chemical communications (Cambridge, England) 57 (2021) 5175–5178; doi:10.1039/d1cc01275d

data_7128105
_publ_section_title
;
 New nonlinear optical-active AAgGa<sub>6</sub>S<sub>10</sub> (A = K, Rb,
 Cs) featuring {[AgGa<sub>6</sub>S<sub>10</sub>]<sup>-</sup>}<sub>\\infty
 </sub> 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 \l/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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.024(6)
 0.976(6)
;
_shelx_res_checksum              20754
_olex2_submission_special_instructions 'No special instructions were received'