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_4063737
_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         'C24 H18 N4 Te'
_chemical_formula_sum            'C24 H18 N4 Te'
_chemical_formula_weight         490.02
_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                 91.7370(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.53650(10)
_cell_length_b                   14.2249(3)
_cell_length_c                   21.7793(4)
_cell_measurement_reflns_used    12252
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.6792
_cell_measurement_theta_min      4.5858
_cell_volume                     2024.13(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23174
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.75
_diffrn_reflns_theta_min         4.59
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         8223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.5979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                6366
_reflns_number_total             8223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om1009022_si_002.cif
_cod_data_source_block           kr-azote
_cod_database_code               4063737