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_4101694
_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 Rb3 S11 Ta2'
_chemical_formula_weight         1045.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.289(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4397(8)
_cell_length_b                   12.8013(9)
_cell_length_c                   9.5687(5)
_cell_measurement_reflns_used    8079
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.14
_cell_volume                     1745.55(18)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8079
_diffrn_reflns_theta_full        29.22
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    24.009
_exptl_absorpt_correction_T_max  0.4568
_exptl_absorpt_correction_T_min  0.1938
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XRED32
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.980
_exptl_crystal_density_meas      3.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_extinction_coef       0.00065(5)
_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   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                3984
_reflns_number_total             4136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807928d_si_001.cif
_cod_data_source_block           Rb3Ta2AsS11
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4101694