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_4322180
_publ_contact_author
;
      Fleischer, Holger
      Institut f\"ur Anorganische Chemie der Universit\"at Mainz
      Duesbergweg 10-14,
     D-55099 Mainz, Germany
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_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
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 Experimental Investigations and Ab Initio Studies of Tellurium(II)
 Dithiolates, Te(SR)2
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_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            'C6 H14 S2 Te'
_chemical_formula_weight         277.89
_chemical_name_systematic
; 
 telluriumbis(isopropanethiolate) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.520(10)
_cell_angle_beta                 63.670(10)
_cell_angle_gamma                61.300(10)
_cell_formula_units_Z            2
_cell_length_a                   8.636(2)
_cell_length_b                   8.6770(10)
_cell_length_c                   8.9150(10)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      4.5
_cell_volume                     517.39(17)
_computing_cell_refinement       'P4 Software'
_computing_data_collection       'P4 Software'
_computing_data_reduction        'P4 Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube           '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2396
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Platon (Spek,1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             268
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0240(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   1.173
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.8702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2208
_reflns_number_total             2242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990104e_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.8702P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.8702P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        517.39(15)
_cod_database_code               4322180