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_4309233
_publ_contact_author
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      Heinrich N\"oth
      Institut f\"ur anorganische Chemie
      Universit\"at M\"unchen
      Butenandtstr. 5-13 (Haus D)
      81377 M\"unchen
      Bundesrepublik Deutschland
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_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
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Kinetic and Donor Stabilization of Organotellurenyl Iodides and Azides
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_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_sum            'C9 H12 N4 Te'
_chemical_formula_weight         303.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.268(2)
_cell_length_b                   11.0390(11)
_cell_length_c                   22.333(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     2284.9(7)
_computing_cell_refinement       CAD4(Nonius,_1977)
_computing_data_collection       CAD4(Nonius,_1977)
_computing_data_reduction        process_MOLEN(Fair,_1990)
_computing_molecular_graphics    ZORTEP(Zsolnai,Huttner,_1994)
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       Nonius_MACH3
_diffrn_measurement_method       \o-scan
_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  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0090
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        -13.4
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_type   psi-scan
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_exptl_crystal_description       plate
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_R_factor_obs          0.0246
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+3.9007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0683
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          1586
_reflns_number_total             1794
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic048219ssi20041217_092119.cif
_cod_data_source_block           schwab8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+3.9007P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+3.9007P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2284.8(8)
_cod_database_code               4309233