New quaternary chalcogenide Ba<sub>4</sub>HgAs<sub>2</sub>S<sub>10</sub> originating from the combination of linear [HgS<sub>2</sub>]<sup>2-</sup> and tetrahedral [AsS<sub>4</sub>]<sup>3-</sup> modules.
Xing, Wenhao; Wang, Naizheng; Li, Zhuang; Liu, Wenhao; Tang, Jian; Yin, Wenlong; Lin, Zheshuai; Kang, Bin; Yao, Jiyong; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13060–13065; doi:10.1039/d0dt02781b

data_7705259
_publ_section_title
;
 New quaternary chalcogenide Ba<sub>4</sub>HgAs<sub>2</sub>S<sub>10</sub>
 originating from the combination of linear [HgS<sub>2</sub>]<sup>2-</sup>
 and tetrahedral [AsS<sub>4</sub>]<sup>3-</sup> modules.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13060
_journal_page_last               13065
_journal_paper_doi               10.1039/d0dt02781b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'As2 Ba4 Hg S10'
_chemical_formula_sum            'As2 Ba4 Hg S10'
_chemical_formula_weight         1220.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-05-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-05 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.101(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.7787(6)
_cell_length_b                   6.4712(2)
_cell_length_c                   25.0606(7)
_cell_measurement_reflns_used    14936
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3440
_cell_measurement_theta_min      3.2990
_cell_volume                     3694.07(18)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -49.00   3.00   0.50    8.00    --   -8.52 -45.00 -32.00  104
  2  \w    -26.00  24.00   0.50    8.00    --   -8.52 -99.00 -90.00  100
  3  \w    -25.00  18.00   0.50    8.00    --   -8.52 -99.00  60.00   86
  4  \w    -62.00  21.00   0.50    8.00    --    9.62 -45.00 -32.00  166
  5  \w    -20.00  62.00   0.50    8.00    --   -8.52  45.00 117.00  164
  6  \w    -64.00  19.00   0.50    8.00    --    9.62 -19.00-150.00  166
  7  \w    -77.00 -52.00   0.50    8.00    --   -8.52 -45.00 -32.00   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      0.0200988000
_diffrn_orient_matrix_UB_12      0.0705162000
_diffrn_orient_matrix_UB_13      0.0116792000
_diffrn_orient_matrix_UB_21      0.0161819000
_diffrn_orient_matrix_UB_22      -0.0838071000
_diffrn_orient_matrix_UB_23      0.0107912000
_diffrn_orient_matrix_UB_31      0.0174322000
_diffrn_orient_matrix_UB_32      -0.0035587000
_diffrn_orient_matrix_UB_33      -0.0234206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.252
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21597
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.389
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.000337(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+9.2450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3609
_reflns_number_total             3775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02781b2.cif
_cod_data_source_block           Ba4HgAs2S10
_cod_depositor_comments          'Adding full bibliography for 7705259.cif.'
_cod_database_code               7705259
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         BaHgAsS
_shelx_estimated_absorpt_t_max   0.415
_shelx_estimated_absorpt_t_min   0.184
_reflns_odcompleteness_completeness 82.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
;
_shelx_res_checksum              97494
_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 2.268
_oxdiff_exptl_absorpt_empirical_full_min 0.559