From CuFeS2 to Ba6Cu2FeGe4S16: Rational Band Gap Engineering Achieves Large Second-Harmonic-Generation Together with High Laser Damage Threshold
Cao, Wangzhu; Mei, Dajiang; Yang, Yi; Wu, YuanWang; Zhang, Lingyun; Wu, Yuandong; He, Xiao; Lin, Zheshuai; Huang, Fu Qiang; Chemical Communications  (2019) –; doi:10.1039/C9CC07288H

data_7124453
_publ_section_title
;
 From CuFeS2 to Ba6Cu2FeGe4S16: Rational Band Gap Engineering Achieves
 Large Second-Harmonic-Generation Together with High Laser Damage
 Threshold
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC07288H
_journal_year                    2019
_chemical_formula_sum            'Ba6 Cu2 Fe Ge4 S16'
_chemical_formula_weight         1810.29
_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-06 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2342(6)
_cell_length_b                   14.2342(6)
_cell_length_c                   14.2342(6)
_cell_measurement_reflns_used    657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.038
_cell_measurement_theta_min      3.506
_cell_volume                     2884.0(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.038
_diffrn_reflns_theta_min         3.506
_exptl_absorpt_coefficient_mu    15.226
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.169
_exptl_crystal_description       lump
_exptl_crystal_F_000             3216
_refine_diff_density_max         2.231
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.190
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.99(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+85.3736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                638
_reflns_number_total             657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc07288h2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2884.0(4)
_cod_database_code               7124453
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              73892