Isolation and Structural Characterization of Some Aryltellurium Halides and Their Hydrolyzed Products Stabilized by an Intramolecular Te···N Interaction
Srivastava, Kriti; Shah, Poonam; Singh, Harkesh B.; Butcher, Ray J.; Organometallics 30 (2011) 534–; doi:10.1021/om1009022

data_4063736
_publ_section_title
;
 Isolation and Structural Characterization of Some Aryltellurium Halides
 and Their Hydrolyzed Products Stabilized by an Intramolecular
 Te&#x00B7;&#x00B7;&#x00B7;N Interaction
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              534
_journal_paper_doi               10.1021/om1009022
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C12 H9 Br3 N2 Te'
_chemical_formula_sum            'C12 H9 Br3 N2 Te'
_chemical_formula_weight         548.54
_chemical_name_systematic
; 
 ? 
;
_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                113.570(4)
_cell_angle_beta                 93.713(3)
_cell_angle_gamma                111.227(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9195(4)
_cell_length_b                   9.7340(5)
_cell_length_c                   10.4956(4)
_cell_measurement_reflns_used    4846
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.2339
_cell_measurement_theta_min      4.7376
_cell_volume                     754.78(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 2008)'
_computing_publication_material  SHELXLTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5751
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.45
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    24.730
_exptl_absorpt_correction_T_max  0.164
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.5864
_exptl_crystal_size_mid          0.3707
_exptl_crystal_size_min          0.1550
_refine_diff_density_max         2.845
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.271
_refine_ls_extinction_coef       0.0036(4)
_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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0658
_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^)+(0.1482P)^2^+2.5886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                3020
_reflns_number_total             3144
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om1009022_si_002.cif
_cod_data_source_block           kr-tebr3
_cod_original_cell_volume        754.78(6)
_cod_database_code               4063736