Partial congener substitution induced wide band gap witnessed in diamond-like chalcogenide ZnHg<sub>2</sub>P<sub>2</sub>S<sub>8</sub> and its second-order nonlinear optical properties.
Tang, Chunlan; Yao, Aoge; Xing, Wenhao; Tang, Jian; Kang, Lei; Yin, Wenlong; Wu, Jieyun; Kang, Bin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10956–10960; doi:10.1039/d5dt01124h

data_7718942
_publ_section_title
;
 Partial congener substitution induced wide band gap witnessed in
 diamond-like chalcogenide ZnHg<sub>2</sub>P<sub>2</sub>S<sub>8</sub> and
 its second-order nonlinear optical properties.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10956
_journal_page_last               10960
_journal_paper_doi               10.1039/d5dt01124h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Hg2 P2 S8 Zn'
_chemical_formula_sum            'Hg2 P2 S8 Zn'
_chemical_formula_weight         784.97
_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             2025-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-04-11 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3443(12)
_cell_length_b                   8.0439(6)
_cell_length_c                   9.1596(7)
_cell_measurement_reflns_used    2259
_cell_measurement_temperature    297.82(18)
_cell_measurement_theta_max      26.3540
_cell_measurement_theta_min      2.5040
_cell_volume                     1204.23(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.82(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -47.00   5.00   0.50    3.00    --    5.62 -19.00-150.00  104
  2  \w    -21.00  28.00   0.50    3.00    --   -4.68 -99.00 -60.00   98
  3  \w    -17.00  20.00   0.50    3.00    --   -4.68  27.00  89.00   74
  4  \w     46.00  71.00   0.50    3.00    --   -4.68  27.00  89.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0010840000
_diffrn_orient_matrix_UB_12      -0.0820800000
_diffrn_orient_matrix_UB_13      -0.0283114000
_diffrn_orient_matrix_UB_21      0.0433124000
_diffrn_orient_matrix_UB_22      -0.0005829000
_diffrn_orient_matrix_UB_23      -0.0036538000
_diffrn_orient_matrix_UB_31      0.0018095000
_diffrn_orient_matrix_UB_32      -0.0324610000
_diffrn_orient_matrix_UB_33      0.0719654000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2849
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_min         2.492
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    29.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.330
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.215
_refine_ls_abs_structure_details
;
 Flack x determined using 449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(10)
_refine_ls_extinction_coef       0.00185(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0392P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.894
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                1089
_reflns_number_total             1161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01124h2.cif
_cod_data_source_block           ZnHg2P2S8
_cod_depositor_comments          'Adding full bibliography for 7718942.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               7718942
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         ZnHgPS
_chemical_oxdiff_usercomment     2/m
_shelx_estimated_absorpt_t_max   0.595
_shelx_estimated_absorpt_t_min   0.325
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{Hg1, Zn1}
2. Uiso/Uaniso restraints and constraints
Uanis(Hg1) = Uanis(Zn1)
3. Others
 Fixed Sof: Hg1(0.5) Zn1(0.5)
;
_shelx_res_checksum              17433
_shelx_hkl_checksum              91989
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.817
_oxdiff_exptl_absorpt_empirical_full_min 0.629