#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:49:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179130 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/92/4309231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309231
loop_
_publ_author_name
'Thomas M. Klapötke'
'Burkhard Krumm'
'Heinrich Nöth'
'Juan Carlos Gálvez-Ruiz'
'Kurt Polborn'
'Ingo Schwab'
'Max Suter'
_publ_contact_author
;
      Heinrich Nöth
      Institut für anorganische Chemie
      Universität München
      Butenandtstr. 5-13 (Haus D)
      81377 München
      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/[σ²(Fo²)+(0.0599P)²+0.0000P] where P=(Fo²+2Fc²)/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
#BEGIN Tags that were not found in dictionaries:
_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
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.14415(8) 0.2414(2) -0.11402(9) 0.1158(14) Uani 0.50 1 d P . .
Te1 Te 0.26895(5) 0.25495(15) 0.07865(6) 0.0457(6) Uani 0.50 1 d P . .
C1 C 0.4364(5) 0.2500 0.0165(5) 0.0211(14) Uani 1 2 d S . .
C2 C 0.4926(4) 0.29758(16) 0.0051(3) 0.0202(10) Uani 1 1 d . . .
C3 C 0.6050(4) 0.29633(17) -0.0167(4) 0.0241(10) Uani 1 1 d . . .
H3 H 0.6432 0.3276 -0.0250 0.029 Uiso 1 1 calc R . .
C4 C 0.6624(5) 0.2500 -0.0265(6) 0.0269(16) Uani 1 2 d S . .
H4 H 0.7386 0.2500 -0.0395 0.032 Uiso 1 2 calc SR . .
C5 C 0.4359(4) 0.34926(16) 0.0165(4) 0.0218(10) Uani 1 1 d . . .
C6 C 0.4181(4) 0.37105(17) 0.1323(4) 0.0275(11) Uani 1 1 d . . .
C7 C 0.3651(4) 0.41938(18) 0.1394(4) 0.0316(12) Uani 1 1 d . . .
H7 H 0.3530 0.4341 0.2158 0.038 Uiso 1 1 calc R . .
C8 C 0.3303(4) 0.44585(18) 0.0381(4) 0.0289(11) Uani 1 1 d . . .
C9 C 0.3513(4) 0.42411(17) -0.0745(4) 0.0315(12) Uani 1 1 d . . .
H9 H 0.3288 0.4420 -0.1439 0.038 Uiso 1 1 calc R . .
C10 C 0.4044(4) 0.37668(16) -0.0886(4) 0.0252(10) Uani 1 1 d . . .
C11 C 0.4614(5) 0.34550(18) 0.2475(4) 0.0367(14) Uani 1 1 d . . .
H11 H 0.4862 0.3104 0.2256 0.044 Uiso 1 1 calc R . .
C12 C 0.3748(6) 0.3399(2) 0.3459(5) 0.0602(18) Uani 1 1 d . . .
H12A H 0.3093 0.3243 0.3121 0.072 Uiso 1 1 calc R . .
H12B H 0.3570 0.3736 0.3783 0.072 Uiso 1 1 calc R . .
H12C H 0.4031 0.3181 0.4100 0.072 Uiso 1 1 calc R . .
C13 C 0.5599(6) 0.3743(3) 0.2955(6) 0.0641(19) Uani 1 1 d . . .
H13A H 0.5878 0.3568 0.3666 0.077 Uiso 1 1 calc R . .
H13B H 0.5386 0.4091 0.3168 0.077 Uiso 1 1 calc R . .
H13C H 0.6165 0.3754 0.2341 0.077 Uiso 1 1 calc R . .
C14 C 0.2724(5) 0.49857(18) 0.0483(4) 0.0392(13) Uani 1 1 d . . .
H14 H 0.2675 0.5078 0.1349 0.047 Uiso 1 1 calc R . .
C15 C 0.1570(5) 0.4973(2) -0.0031(6) 0.0540(16) Uani 1 1 d . . .
H15A H 0.1235 0.5310 0.0053 0.065 Uiso 1 1 calc R . .
H15B H 0.1136 0.4720 0.0404 0.065 Uiso 1 1 calc R . .
H15C H 0.1600 0.4880 -0.0878 0.065 Uiso 1 1 calc R . .
C16 C 0.3395(5) 0.5406(2) -0.0167(6) 0.0599(18) Uani 1 1 d . . .
H16A H 0.3036 0.5737 -0.0067 0.072 Uiso 1 1 calc R . .
H16B H 0.3445 0.5324 -0.1019 0.072 Uiso 1 1 calc R . .
H16C H 0.4126 0.5421 0.0177 0.072 Uiso 1 1 calc R . .
C17 C 0.4320(5) 0.35719(19) -0.2160(4) 0.0360(13) Uani 1 1 d . . .
H17 H 0.4622 0.3219 -0.2094 0.043 Uiso 1 1 calc R . .
C18 C 0.3301(6) 0.3555(3) -0.2989(5) 0.0649(19) Uani 1 1 d . . .
H18A H 0.3490 0.3385 -0.3741 0.078 Uiso 1 1 calc R . .
H18B H 0.3056 0.3903 -0.3156 0.078 Uiso 1 1 calc R . .
H18C H 0.2718 0.3365 -0.2592 0.078 Uiso 1 1 calc R . .
C19 C 0.5188(6) 0.3918(3) -0.2729(5) 0.070(2) Uani 1 1 d . . .
H19A H 0.5394 0.3781 -0.3511 0.084 Uiso 1 1 calc R . .
H19B H 0.5829 0.3931 -0.2210 0.084 Uiso 1 1 calc R . .
H19C H 0.4894 0.4263 -0.2827 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0150
0 0 -1 0.0470
-9 2 -3 0.0940
-1 -1 -1 0.1050
6 5 6 0.1190
4 6 7 0.1300
0 4 3 0.1620
5 -8 -4 0.1420
2 -1 0 0.1030
3 0 -10 0.0740
1 1 -1 0.1260
1 2 -10 0.0730
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 I1 Te1 87.92(16) 7_565 7_565 ?
I1 I1 Te1 82.35(16) 7_565 . ?
Te1 Te1 C1 86.59(11) 7_565 . ?
Te1 Te1 I1 92.08(16) 7_565 7_565 ?
C1 Te1 I1 106.91(16) . 7_565 ?
Te1 Te1 I1 82.35(16) 7_565 . ?
C1 Te1 I1 106.16(16) . . ?
C2 C1 C2 121.2(6) . 7_565 ?
C2 C1 Te1 122.5(3) . 7_565 ?
C2 C1 Te1 115.7(3) 7_565 7_565 ?
C2 C1 Te1 115.7(3) . . ?
C2 C1 Te1 122.5(3) 7_565 . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C5 119.0(4) . . ?
C1 C2 C5 123.0(4) . . ?
C2 C3 C4 121.8(4) . . ?
C3 C4 C3 119.0(6) 7_565 . ?
C10 C5 C6 120.1(4) . . ?
C10 C5 C2 120.0(4) . . ?
C6 C5 C2 119.9(4) . . ?
C7 C6 C5 118.3(4) . . ?
C7 C6 C11 119.7(4) . . ?
C5 C6 C11 121.9(4) . . ?
C8 C7 C6 122.4(4) . . ?
C7 C8 C9 118.0(4) . . ?
C7 C8 C14 121.4(4) . . ?
C9 C8 C14 120.6(4) . . ?
C8 C9 C10 122.8(4) . . ?
C9 C10 C5 118.3(4) . . ?
C9 C10 C17 119.6(4) . . ?
C5 C10 C17 122.0(4) . . ?
C13 C11 C12 110.2(5) . . ?
C13 C11 C6 110.7(4) . . ?
C12 C11 C6 113.5(5) . . ?
C15 C14 C16 109.4(4) . . ?
C15 C14 C8 112.1(4) . . ?
C16 C14 C8 110.5(4) . . ?
C19 C17 C10 109.7(4) . . ?
C19 C17 C18 109.2(5) . . ?
C10 C17 C18 112.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I1 0.443(12) 7_565 ?
I1 Te1 2.5958(12) 7_565 ?
I1 Te1 2.6174(13) . ?
Te1 Te1 0.254(8) 7_565 ?
Te1 C1 2.136(6) . ?
Te1 I1 2.5958(12) 7_565 ?
C1 C2 1.402(5) . ?
C1 C2 1.402(5) 7_565 ?
C1 Te1 2.136(6) 7_565 ?
C2 C3 1.377(6) . ?
C2 C5 1.497(6) . ?
C3 C4 1.380(6) . ?
C4 C3 1.380(6) 7_565 ?
C5 C10 1.403(6) . ?
C5 C6 1.404(6) . ?
C6 C7 1.398(6) . ?
C6 C11 1.516(6) . ?
C7 C8 1.369(7) . ?
C8 C9 1.378(6) . ?
C8 C14 1.527(7) . ?
C9 C10 1.384(6) . ?
C10 C17 1.520(6) . ?
C11 C13 1.495(8) . ?
C11 C12 1.508(8) . ?
C14 C15 1.502(8) . ?
C14 C16 1.525(8) . ?
C17 C19 1.509(8) . ?
C17 C18 1.529(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 I1 Te1 Te1 180.0 7_565 . . 7_565 ?
I1 I1 Te1 C1 -95.83(14) 7_565 . . . ?
Te1 I1 Te1 C1 84.17(14) 7_565 . . . ?
Te1 I1 Te1 I1 180.000(2) 7_565 . . 7_565 ?
Te1 Te1 C1 C2 -175.5(4) 7_565 . . . ?
I1 Te1 C1 C2 93.3(4) 7_565 . . . ?
I1 Te1 C1 C2 103.5(4) . . . . ?
Te1 Te1 C1 C2 -4.8(4) 7_565 . . 7_565 ?
I1 Te1 C1 C2 -95.9(5) 7_565 . . 7_565 ?
I1 Te1 C1 C2 -85.8(5) . . . 7_565 ?
I1 Te1 C1 Te1 -91.14(19) 7_565 . . 7_565 ?
I1 Te1 C1 Te1 -81.01(19) . . . 7_565 ?
C2 C1 C2 C3 -0.5(8) 7_565 . . . ?
Te1 C1 C2 C3 169.8(3) 7_565 . . . ?
Te1 C1 C2 C3 170.4(3) . . . . ?
C2 C1 C2 C5 180.0(3) 7_565 . . . ?
Te1 C1 C2 C5 -9.8(6) 7_565 . . . ?
Te1 C1 C2 C5 -9.2(6) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C5 C2 C3 C4 179.1(4) . . . . ?
C2 C3 C4 C3 1.4(9) . . . 7_565 ?
C3 C2 C5 C10 81.9(5) . . . . ?
C1 C2 C5 C10 -98.5(5) . . . . ?
C3 C2 C5 C6 -95.7(5) . . . . ?
C1 C2 C5 C6 83.8(6) . . . . ?
C10 C5 C6 C7 2.3(7) . . . . ?
C2 C5 C6 C7 179.9(4) . . . . ?
C10 C5 C6 C11 -173.5(5) . . . . ?
C2 C5 C6 C11 4.2(7) . . . . ?
C5 C6 C7 C8 0.1(8) . . . . ?
C11 C6 C7 C8 175.9(5) . . . . ?
C6 C7 C8 C9 -1.6(8) . . . . ?
C6 C7 C8 C14 179.9(5) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C14 C8 C9 C10 179.4(5) . . . . ?
C8 C9 C10 C5 1.4(7) . . . . ?
C8 C9 C10 C17 -175.6(5) . . . . ?
C6 C5 C10 C9 -3.0(7) . . . . ?
C2 C5 C10 C9 179.4(4) . . . . ?
C6 C5 C10 C17 174.0(5) . . . . ?
C2 C5 C10 C17 -3.7(7) . . . . ?
C7 C6 C11 C13 -70.6(7) . . . . ?
C5 C6 C11 C13 105.1(5) . . . . ?
C7 C6 C11 C12 53.9(7) . . . . ?
C5 C6 C11 C12 -130.3(5) . . . . ?
C7 C8 C14 C15 -118.9(5) . . . . ?
C9 C8 C14 C15 62.7(7) . . . . ?
C7 C8 C14 C16 118.8(6) . . . . ?
C9 C8 C14 C16 -59.7(6) . . . . ?
C9 C10 C17 C19 67.3(6) . . . . ?
5 C10 C17 C19 -109.6(5) . . . . ?
C9 C10 C17 C18 -54.4(6) . . . . ?
C5 C10 C17 C18 128.7(5) . . . . ?
