Novel Organotellurium(IV) Diazides and Triazides#
Thomas M. Klapötke; Burkhard Krumm; Peter Mayer; Holger Piotrowski; Oliver P. Ruscitti; Alexander Schiller; Inorganic Chemistry 41 (2002) 1184–1193; doi:10.1021/ic011026+

data_4327509
_publ_contact_author_address
;
Department Chemie
Ludwig-Maximilians Universit\"at
Butenandtstra\&se 5-13 (Haus D)
D-81377 M\"unchen
Bundesrepublik Deutschland
;
_publ_contact_author_email       thomas.m.klapoetke@cup.uni-muenchen.de
_publ_contact_author_fax         +49-89-2180-7492
_publ_contact_author_name        'Thomas M. Klapo\"tke'
_publ_section_title
;
 Novel Organotellurium(IV) Diazides and Triazides#
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1184
_journal_page_last               1193
_journal_paper_doi               10.1021/ic011026+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'Te, 3(N3), C3 H7'
_chemical_formula_sum            'C3 H7 N9 Te'
_chemical_formula_weight         296.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_author_name               'Mayer, P.'
_audit_block_code                Te_(N3)3_nPr_en121_klapoetke
_audit_creation_date             22-Nov-00
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6258(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7999(2)
_cell_length_b                   7.9674(2)
_cell_length_c                   13.2334(3)
_cell_measurement_reflns_used    12707
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     924.80(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
  Plot Program for Crystal Structure Illustrations, Oak Ridge National
  Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
  Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
  Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
'SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_collimation    0.6
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13511
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.68
_diffrn_source_current           75_mA
_diffrn_source_power             4.1_kW
_diffrn_source_type              'rotating anode'
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.8247
_exptl_absorpt_correction_T_min  0.3596
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE XRED, release 1.09'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.13136(9)
_exptl_crystal_description       rod
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                1862
_reflns_number_total             2114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110262B_2.cif
_cod_data_source_block           en121
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4327509