CsHgInS3: a New Quaternary Semiconductor for γ-ray Detection
Li, Hao; Malliakas, Christos D.; Liu, Zhifu; Peters, John A.; Jin, Hosub; Morris, Collin D.; Zhao, Lidong; Wessels, Bruce W.; Freeman, Arthur J.; Kanatzidis, Mercouri G.; Chemistry of Materials 24 (2012) 4434–; doi:10.1021/cm302838v

data_4001705
_publ_section_title
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 CsHgInS3: a New Quaternary Semiconductor for \g-ray Detection
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4434
_journal_paper_doi               10.1021/cm302838v
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'Cs2 Hg2 In2 S6'
_chemical_formula_weight         1089.06
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.260(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.2503(6)
_cell_length_b                   11.2531(5)
_cell_length_c                   22.2884(14)
_cell_measurement_reflns_used    8459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.6
_cell_volume                     2799.1(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13802
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    31.099
_exptl_absorpt_correction_T_max  0.7706
_exptl_absorpt_correction_T_min  0.2152
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-shape2
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    5.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.008
_refine_diff_density_max         2.440
_refine_diff_density_min         -3.287
_refine_diff_density_rms         0.536
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+200.7485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                2368
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm302838v_si_002.cif
_cod_data_source_block           CsHgInS3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4001705