Room-Temperature Insertion of Elemental Tellurium into the Csp3−Br and −I Bonds of α-Bromo- and α-Iodopinacolone
Chauhan, Ashok K. S.; Singh, Puspendra; Kumar, Arun; Srivastava, Ramesh C.; Butcher, Ray J.; Duthie, Andrew; Organometallics 26 (2007) 1955–; doi:10.1021/om061144a

data_4072933
_publ_section_title
;
 Room-Temperature Insertion of Elemental Tellurium into the Csp3&#x2212;Br
 and &#x2212;I Bonds of \a-Bromo- and \a-Iodopinacolone
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1955
_journal_paper_doi               10.1021/om061144a
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C12 H22 I2 O2 Te'
_chemical_formula_sum            'C12 H22 I2 O2 Te'
_chemical_formula_weight         579.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.643(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9353(8)
_cell_length_b                   18.965(2)
_cell_length_c                   16.687(4)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.81
_cell_measurement_theta_min      10.78
_cell_volume                     1878.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff et al., 1996)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2667
_diffrn_reflns_theta_full        56.04
_diffrn_reflns_theta_max         56.04
_diffrn_reflns_theta_min         3.53
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    38.249
_exptl_absorpt_correction_T_max  0.7737
_exptl_absorpt_correction_T_min  0.3583
_exptl_absorpt_correction_type   SHELXA
_exptl_absorpt_process_details
; 
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998) 
I/sigma threshold for reflections     =   5.000 
Delta(U)/lambda**2                    =   0.000 
Highest even order spherical harmonic =       6 
Highest odd  order spherical harmonic =       3 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.984
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00078(14)
_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   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0785
_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^)+(0.1028P)^2^+23.8208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                1877
_reflns_number_total             2391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061144asi20070213_024116.cif
_cod_data_source_block           Compound_1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4072933