Hg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good Phase-Matchability and Exceptional Second Harmonic Generation Response
Zhou, Molin; Yang, Yi; Guo, Yangwu; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Chen, Chuangtian; Chemistry of Materials 29 (2017) 7993–; doi:10.1021/acs.chemmater.7b03143

data_4002844
_publ_section_title
;
 Hg-Based Infrared Nonlinear Optical Material KHg4Ga5Se12 Exhibits Good
 Phase-Matchability and Exceptional Second Harmonic Generation Response
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7993
_journal_paper_doi               10.1021/acs.chemmater.7b03143
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'Ga5 Hg4 K Se12'
_chemical_formula_weight         2137.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.3203(5)
_cell_length_b                   14.3203(5)
_cell_length_c                   9.7057(4)
_cell_measurement_reflns_used    2078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1938
_cell_measurement_theta_min      3.8842
_cell_volume                     1723.70(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w 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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4771
_diffrn_reflns_theta_full        29.32
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    51.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    6.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2706
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.453
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.00053(2)
_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   1.026
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                1723
_reflns_number_total             1815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b03143_si_001.cif
_cod_data_source_block           exp_4790
_cod_depositor_comments          'Adding full bibliography for 4002844.cif.'
_cod_original_cell_volume        1723.70(10)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               4002844