Design of a high-performance infrared birefringent crystal Ba<sub>4</sub>HgP<sub>2</sub>Se<sub>10</sub><i>via</i> a low-dimensional motif intercalation strategy.
Xiong, Zhihui; Tian, Haotian; Li, Zhixi; Deng, Guowei; Ding, Fang; Wu, Qian; Xia, Mingjun; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8152–8158; doi:10.1039/d5dt00186b

data_7718525
_publ_section_title
;
 Design of a high-performance infrared birefringent crystal
 Ba<sub>4</sub>HgP<sub>2</sub>Se<sub>10</sub><i>via</i> a low-dimensional
 motif intercalation strategy.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8152
_journal_page_last               8158
_journal_paper_doi               10.1039/d5dt00186b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Ba4 Hg P2 Se10'
_chemical_formula_sum            'Ba4 Hg P2 Se10'
_chemical_formula_weight         1601.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-31 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                85.307(4)
_cell_angle_beta                 75.875(3)
_cell_angle_gamma                69.438(4)
_cell_formula_units_Z            1
_cell_length_a                   6.6236(3)
_cell_length_b                   6.9578(3)
_cell_length_c                   12.0130(5)
_cell_measurement_reflns_used    4906
_cell_measurement_temperature    299.7(8)
_cell_measurement_theta_max      31.0730
_cell_measurement_theta_min      3.1810
_cell_volume                     502.68(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.7(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.794
_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    -56.00  19.00   0.50    7.00    --    5.81 -19.00  60.00  150
  2  \w    -21.00  26.00   0.50    7.00    --   -4.63 -99.00   0.00   94
  3  \w     -7.00  18.00   0.50    7.00    --    5.81-104.00 -80.00   50
  4  \w    -16.00  19.00   0.50    7.00    --   -4.63 -99.00 -60.00   70
  5  \w    -31.00  18.00   0.50    7.00    --    5.81 -19.00-150.00   98
  6  \w    -17.00  39.00   0.50    7.00    --    5.81 -99.00-180.00  112
  7  \w    -64.00  20.00   0.50    7.00    --    5.81 -33.00 -92.76  168
  8  \w    -62.00   6.00   0.50    7.00    --   -4.63 -37.00  60.00  136
  9  \w    -42.00  19.00   0.50    7.00    --    5.81 -19.00  90.00  122
 10  \w    -12.00  19.00   0.50    7.00    --    5.81 -34.00 176.07   62
 11  \w    -60.00 -35.00   0.50    7.00    --    5.81 -37.00  30.00   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      -0.0394954000
_diffrn_orient_matrix_UB_12      0.0212305000
_diffrn_orient_matrix_UB_13      -0.0510768000
_diffrn_orient_matrix_UB_21      -0.0938885000
_diffrn_orient_matrix_UB_22      -0.0268056000
_diffrn_orient_matrix_UB_23      0.0278361000
_diffrn_orient_matrix_UB_31      -0.0586693000
_diffrn_orient_matrix_UB_32      0.1033724000
_diffrn_orient_matrix_UB_33      0.0179834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9620
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.048
_diffrn_reflns_theta_min         3.127
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    33.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    5.290
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0325P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2155
_reflns_number_total             2562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00186b2.cif
_cod_data_source_block           exp_8702
_cod_depositor_comments          'Adding full bibliography for 7718525.cif.'
_cod_database_code               7718525
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         HgPSeBa
_chemical_oxdiff_usercomment     'sphere 0.8 0.5 7s RT'
_reflns_odcompleteness_completeness 99.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_shelx_res_checksum              6584
_shelx_hkl_checksum              40532
_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 1.949
_oxdiff_exptl_absorpt_empirical_full_min 0.657