Investigation of Semi-Insulating Cs2Hg6S7and Cs2Hg6-xCdxS7Alloy for Hard Radiation Detection
Li, Hao; Malliakas, Christos D.; Liu, Zhifu; Peters, John A.; Sebastian, Maria; Zhao, Lidong; Chung, Duck Young; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Crystal Growth & Design 14 (2014) 5949–; doi:10.1021/cg501151r

data_4512128
_publ_section_title
;
 Investigation of Semi-Insulating Cs2Hg6S7and Cs2Hg6-xCdxS7Alloy for Hard
 Radiation Detection
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5949
_journal_paper_doi               10.1021/cg501151r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'Cd0.54 Cs2 Hg5.46 S7'
_chemical_formula_weight         1646.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           102
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n -2n'
_symmetry_space_group_name_H-M   'P 42 n m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.968(2)
_cell_length_b                   13.968(2)
_cell_length_c                   4.1551(8)
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.61
_cell_measurement_theta_min      2.06
_cell_volume                     810.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3725
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    57.492
_exptl_absorpt_correction_T_max  0.1732
_exptl_absorpt_correction_T_min  0.0315
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1369
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.628
_refine_diff_density_min         -2.036
_refine_diff_density_rms         0.471
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_extinction_coef       0.0075(3)
_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   1.026
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1080
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                1050
_reflns_number_total             1080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501151r_si_002.cif
_cod_data_source_block           Cs2Hg5.46Cd0.54S7
_cod_depositor_comments
'Adding full bibliography for 4512126--4512128.cif.'
_cod_database_code               4512128