Experimental Investigations and Ab Initio Studies of Tellurium(II) Dithiolates, Te(SR)2
Holger Fleischer; Sandra Stauf; Dieter Schollmeyer; Inorganic Chemistry 38 (1999) 3725–3729; doi:10.1021/ic990104e

data_4322181
_publ_contact_author
;
      Fleischer, Holger
      Institut f\"ur Anorganische Chemie der Universit\"at Mainz
      Duesbergweg 10-14,
     D-55099 Mainz, Germany
;
_publ_contact_author_email       fleische@mail.uni-mainz.de
_publ_contact_author_fax         '+49 6131 395757'
_publ_contact_author_phone       '+49 6131 393441'
_publ_section_title
;
 Experimental Investigations and Ab Initio Studies of Tellurium(II)
 Dithiolates, Te(SR)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3725
_journal_page_last               3729
_journal_paper_doi               10.1021/ic990104e
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C8 H18 S2 Te'
_chemical_formula_weight         305.94
_chemical_melting_point          65
_chemical_name_systematic
; 
Bis(terbutylthiolato)tellurium 
;
_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_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.610(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   16.013(2)
_cell_length_b                   10.135(2)
_cell_length_c                   9.037(2)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3
_cell_volume                     1235.4(4)
_computing_cell_refinement       'Siemens P4 Software'
_computing_data_collection       'Siemens P4 Software'
_computing_data_reduction        'Siemens P4 Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare,1992)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'P4 Siemens'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5227
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   Psi-scans
_exptl_absorpt_process_details   'Platon (Spek,1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    'riding refU'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+0.7364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                1262
_reflns_number_total             1350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990104e_3.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4322181