Synthesis and Reactions of tert-Butylimidotellurium Dihalides: X-ray Structures of [Cl2Te(μ-NtBu)2TeCl2]3 and (tBuO)2Te(μ-NtBu)2Te(OtBu)2
Tristram Chivers; Gary D. Enright; Nicole Sandblom; Gabriele Schatte; Masood Parvez; Inorganic Chemistry 38 (1999) 5431–5436; doi:10.1021/ic990849k

data_4322411
_publ_section_title
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 Synthesis and Reactions of tert-Butylimidotellurium Dihalides: X-ray
 Structures of [Cl2Te(\m-NtBu)2TeCl2]3 and (tBuO)2Te(\m-NtBu)2Te(OtBu)2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5431
_journal_page_last               5436
_journal_paper_doi               10.1021/ic990849k
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C12 H27 N O2 Te'
_chemical_formula_weight         344.95
_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                94.12(4)
_cell_angle_beta                 118.89(3)
_cell_angle_gamma                65.26(3)
_cell_formula_units_Z            2
_cell_length_a                   9.646(4)
_cell_length_b                   10.899(5)
_cell_length_c                   9.439(3)
_cell_measurement_temperature    293(2)
_cell_volume                     778.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2927
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.901
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             348
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.035(3)
_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   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2752
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0660P)^2^+0.6912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2515
_reflns_number_total             2752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990849k_2.cif
_cod_data_source_block           a/[tBuNTe(OtBu)2]2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.6912P] 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^)+(0.0660P)^2^+0.6912P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        778.4(5)
_cod_database_code               4322411