Auerbakhite, MnTl2As2S5, a new thallium sulfosalt from the Vorontsovskoe gold deposit, Northern Urals, Russia
Anatoly V. Kasatkin; Jakub Plasil; Emil Makovicky; Nikita V. Chukanov; Radek Skoda; Atali A. Agakhanov; Sergey Y. Stepanov; Roman S. Palamarchuk; Journal of GeoSciences 66 (2021) 89–96; doi:10.3190/jgeosci.321

data_1566214
_publ_section_title
;
 Auerbakhite, MnTl2As2S5, a new thallium sulfosalt from the Vorontsovskoe
 gold deposit, Northern Urals, Russia
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              89
_journal_page_last               96
_journal_paper_doi               10.3190/jgeosci.321
_journal_volume                  66
_journal_year                    2021
_chemical_absolute_configuration .
_chemical_formula_sum            'As2 Mn S5 Tl2'
_chemical_formula_weight         773.8
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3280(15)
_cell_length_b                   7.662(7)
_cell_length_c                   16.6330(14)
_cell_measurement_reflns_used    207
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      3.58
_cell_volume                     1953.4(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.85
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3012
_diffrn_reflns_av_unetI/netI     0.2983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5577
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    41.904
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    5.2625
_exptl_crystal_description       prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
_refine_diff_density_max         29.05
_refine_diff_density_min         -12.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.43
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    0
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2931
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.0243
_refine_ls_shift/su_mean         0.0041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0009I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                307
_reflns_number_total             1121
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jgeosci.321_ESM_AUERBAKHITE.cif
_cod_data_source_block           I
_cod_original_cell_volume        1953.40(18)
_cod_original_sg_symbol_Hall     '-C -2x;-2ybc;-2zbc'
_cod_database_code               1566214