Kinetic and Donor Stabilization of Organotellurenyl Iodides and Azides
Thomas M. Klapötke; Burkhard Krumm; Heinrich Nöth; Juan Carlos Gálvez-Ruiz; Kurt Polborn; Ingo Schwab; Max Suter; Inorganic Chemistry 44 (2005) 5254–5265; doi:10.1021/ic048219s

data_4309231
_publ_contact_author
;
      Heinrich N\"oth
      Institut f\"ur anorganische Chemie
      Universit\"at M\"unchen
      Butenandtstr. 5-13 (Haus D)
      81377 M\"unchen
      Bundesrepublik Deutschland
;
_publ_contact_author_email       H.Noeth@lrz.uni-muenchen.de
_publ_contact_author_fax         '089 2180 7865'
_publ_contact_author_phone       '089 2180 7454'
_publ_section_title
;
Kinetic and Donor Stabilization of Organotellurenyl Iodides and Azides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5254
_journal_page_last               5265
_journal_paper_doi               10.1021/ic048219s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36 H49 I Te'
_chemical_formula_sum            'C36 H49 I Te'
_chemical_formula_weight         736.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Mayer, P.'
_audit_creation_date             17-Nov-04
_audit_creation_method           stoe2cif98_1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0621(8)
_cell_length_b                   25.6661(19)
_cell_length_c                   10.9647(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      2.0
_cell_volume                     3394.5(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack (Otwinowski & M.)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(3)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18748
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         2.02
_diffrn_source_current           50_mA
_diffrn_source_power             2.75_kW
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_correction_T_min  0.4403
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
Absorption correction with XRed rev. 1.09, STOE (Darmstadt, Germany) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                1792
_reflns_number_total             2718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048219ssi20041217_092044.cif
_cod_data_source_block           i116c
_cod_database_code               4309231
_kl_diffrn_detector_area_plate_dist 80.0_mm
_kl_diffrn_detector_area_phi_incr 0.9
_kl_diffrn_detector_area_expos_time 9.00_min
_kl_diffrn_detector_area_profile_min 11
_kl_diffrn_detector_area_profile_max 19
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 181.8
_kl_diffrn_detector_area_eff_mos_spread 0.009