Redetermination of Te~6~[AsF~6~]~4~·2SO~2~ at 125K
Beck, Johannes; Steden, Folker; Acta Crystallographica Section E 59 (2003) i158–i160; doi:10.1107/S1600536803024887

data_2202658
_publ_section_title
;
 Redetermination of Te~6~[AsF~6~]~4~&#x00B7;2SO~2~ at 125K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i158
_journal_page_last               i160
_journal_paper_doi               10.1107/S1600536803024887
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Te6 [As F6]4, 2S O2'
_chemical_formula_moiety         'Te6 [As F6]4 (SO2)2'
_chemical_formula_sum            'As4 F24 O4 S2 Te6'
_chemical_formula_weight         1649.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.920(10)
_cell_angle_beta                 93.830(10)
_cell_angle_gamma                119.716(2)
_cell_formula_units_Z            2
_cell_length_a                   9.91630(10)
_cell_length_b                   10.5930(10)
_cell_length_c                   16.3750(10)
_cell_measurement_reflns_used    12374
_cell_measurement_temperature    125.0(10)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.00
_cell_volume                     1382.3(2)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Enraf-Nonius, 2000)'
_computing_data_reduction        COLLECT
_computing_molecular_graphics    'DIAMOND (Berndt et al., 2001)'
_computing_publication_material  'PARST (Narelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12374
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    11.324
_exptl_absorpt_correction_T_max  0.104
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(HABITUS; Herrendorf & B\"arnighausen, 1993)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    3.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic block'
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0389P)^2^+6.4919P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                6036
_reflns_number_total             6359
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6000.cif
_cod_data_source_block           I
_cod_original_cell_volume        1382.4(2)
_cod_database_code               2202658
_cod_database_fobs_code          2202658