Phase Matching, Strong Frequency Doubling, and Outstanding Laser-Induced Damage Threshold in the Biaxial, Quaternary Diamond-like Semiconductor Li4CdSn2S7
Zhang, Jian-Han; Stoyko, Stanislav S.; Craig, Andrew J.; Grima, Pedro; Kotchey, Joshua W.; Jang, Joon I.; Aitken, Jennifer A.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c03268

data_4003829
_publ_section_title
;
 Phase Matching, Strong Frequency Doubling, and Outstanding Laser-Induced
 Damage Threshold in the Biaxial, Quaternary Diamond-like Semiconductor
 Li4CdSn2S7
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c03268
_journal_year                    2020
_chemical_formula_moiety         'Li4 Cd Sn2 S7'
_chemical_formula_sum            'Cd Li4 S7 Sn2'
_chemical_formula_weight         601.96
_chemical_name_systematic
;
Tetralithium cadmium ditin heptasulfide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-07 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 93.9042(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.44296(16)
_cell_length_b                   6.93532(7)
_cell_length_c                   10.32709(10)
_cell_measurement_reflns_used    6754
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.7275
_cell_measurement_theta_min      2.3405
_cell_volume                     1246.39(2)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_publication_material  'SHELXL2016/6 (Sheldrick, 2015)'
_computing_structure_refinement
;
SHELXL-2016/6 (Sheldrick, 2016)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0105
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5186
_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         27.476
_diffrn_reflns_theta_min         2.341
_exptl_absorpt_coefficient_mu    6.782
_exptl_absorpt_correction_T_max  0.4352
_exptl_absorpt_correction_T_min  0.3656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.208
_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       0.00182(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+1.2710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0386
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2801
_reflns_number_total             2839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c03268_si_002.cif
_cod_data_source_block           Li4CdSn2S7
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Li4 Cd Sn2 S7'
_cod_database_code               4003829
_publcif_datablock.id            {0bc4741f-97a0-46fa-93c2-365fea8f7252}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.423
_shelx_estimated_absorpt_t_max   0.593
_shelx_res_checksum              68076
_shelx_hkl_checksum              21137
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;