Tl2Hg3Q4(Q = S, Se, and Te): High-Density, Wide-Band-Gap Semiconductors
Johnsen, Simon; Peter, Sebastian C.; Nguyen, Sandy L.; Song, Jung-Hwan; Jin, Hosub; Freeman, Arthur J.; Kanatzidis, Mercouri G.; Chemistry of Materials 23 (2011) 4375–; doi:10.1021/cm2019857

data_4000818
_publ_section_title
;
 Tl2Hg3Q4(Q = S, Se, and Te): High-Density, Wide-Band-Gap Semiconductors
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4375
_journal_paper_doi               10.1021/cm2019857
_journal_volume                  23
_journal_year                    2011
_chemical_formula_sum            'Hg3 Se4 Tl2'
_chemical_formula_weight         1326.35
_chemical_name_systematic
; 
 ? 
;
_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                 116.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.977(2)
_cell_length_b                   6.9264(14)
_cell_length_c                   13.203(3)
_cell_measurement_temperature    293(2)
_cell_volume                     981.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4214
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    94.249
_exptl_crystal_density_diffrn    8.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_refine_diff_density_max         4.787
_refine_diff_density_min         -4.794
_refine_diff_density_rms         0.735
_refine_ls_extinction_coef       0.000602(18)
_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   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+67.2801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                1070
_reflns_number_total             1222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2019857_si_002.cif
_cod_data_source_block           Tl2Hg3Se4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        981.4(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4000818