#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/38/7003844.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_7003844
loop_
_publ_author_name
'Chauhan, Ashok K. S.'
'Singh, Puspendra'
'Srivastava, Ramesh C.'
'Duthie, Andrew'
'Voda, Andreea'
_publ_section_title
;
 Acylmethyl(aryl)tellurium(iv,ii) derivatives: intramolecular secondary
 bonding and steric rigidity
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              4023
_journal_page_last               4028
_journal_paper_doi               10.1039/b800473k
_journal_year                    2008
_chemical_formula_moiety         'C12 H16 I2 O2 Te'
_chemical_formula_sum            'C12 H16 I2 O2 Te'
_chemical_formula_weight         573.65
_chemical_name_common
'(Isopropoylmethyl)anisyltellurium(IV) diiodide'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2310(12)
_cell_length_b                   20.650(2)
_cell_length_c                   7.0535(7)
_cell_measurement_reflns_used    4495
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.70
_cell_volume                     1614.9(3)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenberg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9589
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  0.5655
_exptl_absorpt_correction_T_min  0.3122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.557
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                3309
_reflns_number_total             3669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800473k.txt
_cod_data_source_block           1Cc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7003844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.5322(4) 0.1757(2) 0.1139(5) 0.0210(8) Uani 1 1 d . . .
C2 C 0.5174(4) 0.2427(2) 0.1090(6) 0.0236(9) Uani 1 1 d . . .
H2 H 0.5829 0.2700 0.0919 0.028 Uiso 1 1 calc R . .
C3 C 0.4084(4) 0.2688(2) 0.1290(6) 0.0224(9) Uani 1 1 d . . .
H3 H 0.3985 0.3145 0.1267 0.027 Uiso 1 1 calc R . .
C4 C 0.3125(4) 0.2293(2) 0.1526(6) 0.0221(9) Uani 1 1 d . . .
C5 C 0.3264(4) 0.1626(2) 0.1586(6) 0.0244(9) Uani 1 1 d . . .
H5 H 0.2610 0.1354 0.1772 0.029 Uiso 1 1 calc R . .
C6 C 0.4370(4) 0.1360(2) 0.1371(6) 0.0242(9) Uani 1 1 d . . .
H6 H 0.4470 0.0903 0.1383 0.029 Uiso 1 1 calc R . .
C7 C 0.1071(4) 0.2215(3) 0.1960(7) 0.0341(11) Uani 1 1 d . . .
H7A H 0.0384 0.2498 0.2069 0.051 Uiso 1 1 calc R . .
H7B H 0.1269 0.1957 0.3133 0.051 Uiso 1 1 calc R . .
H7C H 0.0862 0.1926 0.0855 0.051 Uiso 1 1 calc R . .
C11 C 0.6975(4) 0.0506(2) 0.2226(6) 0.0236(9) Uani 1 1 d . . .
H11A H 0.6924 0.0594 0.3590 0.028 Uiso 1 1 calc R . .
H11B H 0.6279 0.0234 0.1673 0.028 Uiso 1 1 calc R . .
C12 C 0.8141(4) 0.0174(2) 0.2046(6) 0.0272(10) Uani 1 1 d . . .
C13 C 0.8245(5) -0.0530(2) 0.2572(7) 0.0298(10) Uani 1 1 d . . .
H13 H 0.7586 -0.0762 0.1718 0.036 Uiso 1 1 calc R . .
C14 C 0.9420(6) -0.0816(3) 0.2211(9) 0.0490(15) Uani 1 1 d . . .
H14A H 0.9453 -0.1275 0.2573 0.074 Uiso 1 1 calc R . .
H14B H 1.0092 -0.0585 0.2980 0.074 Uiso 1 1 calc R . .
H14C H 0.9482 -0.0776 0.0846 0.074 Uiso 1 1 calc R . .
C15 C 0.8039(6) -0.0637(3) 0.4637(8) 0.0470(15) Uani 1 1 d . . .
H15A H 0.8112 -0.1099 0.4946 0.071 Uiso 1 1 calc R . .
H15B H 0.7230 -0.0486 0.4776 0.071 Uiso 1 1 calc R . .
H15C H 0.8642 -0.0394 0.5515 0.071 Uiso 1 1 calc R . .
O1 O 0.2083(3) 0.25995(15) 0.1705(4) 0.0281(7) Uani 1 1 d . . .
O2 O 0.8942(3) 0.04759(16) 0.1493(6) 0.0409(9) Uani 1 1 d . . .
Te Te 0.69942(2) 0.138707(13) 0.06643(4) 0.02087(10) Uani 1 1 d . . .
I1 I 0.58345(3) 0.063701(14) -0.26899(4) 0.02900(11) Uani 1 1 d . . .
I2 I 0.81672(3) 0.197319(15) 0.41560(4) 0.02840(10) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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_
_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
C6 C1 C2 120.2(4) . . ?
C6 C1 Te 122.1(3) . . ?
C2 C1 Te 117.6(3) . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O1 C4 C3 116.0(4) . . ?
O1 C4 C5 123.8(4) . . ?
C3 C4 C5 120.2(4) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 Te 105.4(3) . . ?
C12 C11 H11A 110.7 . . ?
Te C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
Te C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
O2 C12 C13 123.1(4) . . ?
O2 C12 C11 119.7(4) . . ?
C13 C12 C11 117.2(4) . . ?
C12 C13 C14 112.1(4) . . ?
C12 C13 C15 111.0(4) . . ?
C14 C13 C15 112.0(5) . . ?
C12 C13 H13 107.1 . . ?
C14 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 O1 C7 118.2(4) . . ?
C1 Te C11 98.35(16) . . ?
C1 Te I2 90.54(11) . . ?
C11 Te I2 87.58(12) . . ?
C1 Te I1 91.56(11) . . ?
C11 Te I1 85.78(12) . . ?
I1 Te I2 173.261(13) . . ?
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
C1 C6 1.378(6) . ?
C1 C2 1.392(6) . ?
C1 Te 2.103(4) . ?
C2 C3 1.366(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 O1 1.354(5) . ?
C4 C5 1.387(6) . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.421(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C12 1.501(6) . ?
C11 Te 2.129(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.210(6) . ?
C12 C13 1.499(6) . ?
C13 C14 1.505(7) . ?
C13 C15 1.527(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Te I1 2.9513(4) . ?
Te I2 2.8690(4) . ?
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
C6 C1 C2 C3 0.6(6) . . . . ?
Te C1 C2 C3 176.6(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 O1 -179.8(4) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
O1 C4 C5 C6 179.5(4) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
Te C1 C6 C5 -176.8(3) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
Te C11 C12 O2 15.0(5) . . . . ?
Te C11 C12 C13 -164.9(3) . . . . ?
O2 C12 C13 C14 -3.6(7) . . . . ?
C11 C12 C13 C14 176.3(4) . . . . ?
O2 C12 C13 C15 122.5(5) . . . . ?
C11 C12 C13 C15 -57.6(6) . . . . ?
C3 C4 O1 C7 -179.7(4) . . . . ?
C5 C4 O1 C7 -0.3(6) . . . . ?
C6 C1 Te C11 -30.8(4) . . . . ?
C2 C1 Te C11 153.3(3) . . . . ?
C6 C1 Te I2 -118.4(3) . . . . ?
C2 C1 Te I2 65.7(3) . . . . ?
C6 C1 Te I1 55.2(3) . . . . ?
C2 C1 Te I1 -120.8(3) . . . . ?
C12 C11 Te C1 -179.6(3) . . . . ?
C12 C11 Te I2 -89.4(3) . . . . ?
C12 C11 Te I1 89.5(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652657
