Strong second harmonic generation from the tantalum thioarsenates A3Ta2AsS11 (A = K and Rb).
Bera, Tarun K.; Jang, Joon I.; Ketterson, John B.; Kanatzidis, Mercouri G.; Journal of the American Chemical Society 131 (2009) 75–77; doi:10.1021/ja807928d

data_4101695
_publ_section_title
;
 Strong second harmonic generation from the tantalum thioarsenates
 A3Ta2AsS11 (A = K and Rb).
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              75
_journal_page_last               77
_journal_paper_doi               10.1021/ja807928d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'As Cs3 S11 Ta2'
_chemical_formula_weight         1188.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.876(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5967(7)
_cell_length_b                   13.5926(7)
_cell_length_c                   14.7160(10)
_cell_measurement_reflns_used    14682
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.05
_cell_volume                     1896.6(2)
_computing_cell_refinement       X-area
_computing_data_collection       X-area
_computing_data_reduction        X-area
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       'profile data from \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14682
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    20.122
_exptl_absorpt_correction_T_max  0.4742
_exptl_absorpt_correction_T_min  0.1759
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.161
_exptl_crystal_density_meas      4.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.652
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.359
_refine_ls_extinction_coef       0.00020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+22.9077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4296
_reflns_number_total             5058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807928d_si_001.cif
_cod_data_source_block           Cs3Ta2AsS11
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4101695