New Metal Chalcogenides Ba4CuGa5Q12(Q = S, Se) Displaying Strong Infrared Nonlinear Optical Response
Kuo, Shu-Ming; Chang, Yu-Ming; Chung, In; Jang, Joon-Ik; Her, Bo-Hsian; Yang, Siao-Han; Ketterson, John B.; Kanatzidis, Mercouri G.; Hsu, Kuei-Fang; Chemistry of Materials 25 (2013) 2427–; doi:10.1021/cm400311v

data_4001948
_publ_section_title
;
 New Metal Chalcogenides Ba4CuGa5Q12(Q = S, Se) Displaying Strong Infrared
 Nonlinear Optical Response
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2427
_journal_paper_doi               10.1021/cm400311v
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         Ba4CuGaS9.3Se2.7
_chemical_formula_sum            'Ba Cu0.25 Ga1.25 S2.32 Se0.68'
_chemical_formula_weight         368.21
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1585(2)
_cell_length_b                   13.1585(2)
_cell_length_c                   6.3520(2)
_cell_measurement_reflns_used    4281
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.19
_cell_volume                     1099.82(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8382
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    19.335
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    4.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1297
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.97(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1378
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0181
_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^)+(0.0180P)^2^+0.5707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                1326
_reflns_number_total             1378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm400311v_si_003.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_database_code               4001948