Hg3P2S8: A New Promising Infrared Nonlinear Optical Material with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold
Chu, Yu; Wang, Peng; Zeng, Hao; Cheng, Shichao; Su, Xin; Yang, Zhihua; Li, Junjie; Pan, Shilie; Chemistry of Materials 33 (2021) 6514–6521; doi:10.1021/acs.chemmater.1c01982

data_4004025
_publ_section_title
;
 Hg3P2S8: A New Promising Infrared Nonlinear Optical Material with a Large
 Second-Harmonic Generation and a High Laser-Induced Damage Threshold
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6514
_journal_page_last               6521
_journal_paper_doi               10.1021/acs.chemmater.1c01982
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'Hg3 P2 S8'
_chemical_formula_sum            'Hg3 P2 S8'
_chemical_formula_weight         920.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.52(2)
_cell_length_b                   8.223(10)
_cell_length_c                   9.293(11)
_cell_measurement_reflns_used    1382
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.53
_cell_volume                     1262(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3653
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         2.466
_exptl_absorpt_coefficient_mu    37.927
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1398 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.3678. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    4.842
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.782
_refine_diff_density_rms         0.350
_refine_ls_abs_structure_details
;
 Flack x determined using 451 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(17)
_refine_ls_extinction_coef       0.0059(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0309
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                1181
_reflns_number_total             1371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c01982_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               4004025
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              95976
_shelx_hkl_checksum              13870
_olex2_submission_special_instructions 'No special instructions were received'