Routhierite, Tl(Cu,Ag)(Hg,Zn)~2~(As,Sb)~2~S~6~
Bindi, Luca; Acta Crystallographica Section C 64 (2008) i95–i96; doi:10.1107/S0108270108037980

data_2016859
_publ_section_title
;
 Routhierite, Tl(Cu,Ag)(Hg,Zn)~2~(As,Sb)~2~S~6~
;
_journal_coeditor_code           FN3007
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i95
_journal_page_last               i96
_journal_paper_doi               10.1107/S0108270108037980
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        'Jas Roux, France'
_chemical_formula_iupac          'Tl (Cu, Ag) (Hg, Zn)2 (As, Sb)2 S6'
_chemical_formula_moiety
'Ag0.35 As1.70 Cu0.65 Hg1.70 S6 Sb0.30 Tl Zn0.30'
_chemical_formula_sum            'Ag0.35 As1.7 Cu0.65 Hg1.7 S6 Sb0.3 Tl Zn0.3'
_chemical_formula_weight         1000.29
_chemical_name_common            routhierite
_chemical_name_mineral           Routhierite
_chemical_name_systematic
;
Routhierite
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9821(11)
_cell_length_b                   9.9821(11)
_cell_length_c                   11.3122(12)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      10.4
_cell_volume                     1127.2(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Xtaldraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_database_code_amcsd             0010482
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Oxford Xcalibur 3'
_diffrn_measurement_method       '\w scans'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2692
_diffrn_reflns_theta_full        34.96
_diffrn_reflns_theta_max         34.96
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         10
_exptl_absorpt_coefficient_mu    46.484
_exptl_absorpt_correction_T_max  0.041
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2006)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    5.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1715.9
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max
'0.758 at 0.0000 0.0000 0.1996 (1.66 \%A from TL)'
_refine_diff_density_min
'-0.991 at 0.0000 0.0000 0.2500 (1.09 \%A from TL)'
_refine_ls_abs_structure_details 'Flack (1983), No. of Friedel pairs?'
_refine_ls_abs_structure_Flack   0.223(14)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0117
_refine_ls_R_factor_gt           0.0113
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0110
_refine_ls_wR_factor_ref         0.0111
_reflns_number_gt                586
_reflns_number_total             673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fn3007.cif
_cod_data_source_block           I
_cod_original_formula_sum
'Ag0.35 As1.70 Cu0.65 Hg1.70 S6 Sb0.30 Tl Zn0.30'
_cod_database_code               2016859
_cod_database_fobs_code          2016859