#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:04:13 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/90/7039033.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_7039033
loop_
_publ_author_name
'Yadav, Sangeeta'
'Raju, Saravanan'
'Singh, Harkesh B.'
'Butcher, Ray J.'
_publ_section_title
;
 Selone-stabilized aryltellurenyl cations.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8458
_journal_page_last               8467
_journal_paper_doi               10.1039/c6dt01081d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C8 H9 Br3 Te'
_chemical_formula_sum            'C8 H9 Br3 Te'
_chemical_formula_weight         472.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_audit_update_record
;
2016-03-03 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.946(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.996(4)
_cell_length_b                   14.280(6)
_cell_length_c                   9.201(4)
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      3.10
_cell_volume                     1136.5(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b24'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b24'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2065
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.372
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         3.147
_exptl_absorpt_coefficient_mu    13.113
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_refine_diff_density_max         2.511
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       0.00048(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1444
_reflns_number_total             2065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01081d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7039028--7039034.cif.'
_cod_database_code               7039033
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Te Te 0.85538(7) 0.59637(4) 0.84044(5) 0.0181(2) Uani 1 1 d . .
Br1 Br 0.77642(11) 0.42232(6) 0.91163(8) 0.0236(3) Uani 1 1 d . .
Br2 Br 0.98536(11) 0.51286(6) 0.67588(9) 0.0285(3) Uani 1 1 d . .
Br3 Br 0.94742(11) 0.75587(6) 0.75191(8) 0.0244(3) Uani 1 1 d . .
C1 C 0.6228(10) 0.6209(5) 0.7147(8) 0.019(2) Uani 1 1 d . .
C2 C 0.5631(10) 0.6257(5) 0.5566(8) 0.019(2) Uani 1 1 d . .
C3 C 0.4071(10) 0.6461(6) 0.5008(8) 0.020(2) Uani 1 1 d . .
H3A H 0.3641 0.6502 0.3945 0.024 Uiso 1 1 calc R U
C4 C 0.3128(10) 0.6607(5) 0.5918(8) 0.024(2) Uani 1 1 d . .
H4A H 0.2064 0.6740 0.5484 0.029 Uiso 1 1 calc R U
C5 C 0.3718(9) 0.6561(5) 0.7481(8) 0.019(2) Uani 1 1 d . .
H5A H 0.3062 0.6672 0.8115 0.023 Uiso 1 1 calc R U
C6 C 0.5301(10) 0.6349(5) 0.8123(8) 0.020(2) Uani 1 1 d . .
C7 C 0.6623(10) 0.6118(5) 0.4472(7) 0.023(2) Uani 1 1 d . .
H7A H 0.6060 0.6348 0.3468 0.035 Uiso 1 1 calc R U
H7B H 0.6852 0.5451 0.4411 0.035 Uiso 1 1 calc R U
H7C H 0.7592 0.6467 0.4837 0.035 Uiso 1 1 calc R U
C8 C 0.5890(9) 0.6324(5) 0.9837(7) 0.020(2) Uani 1 1 d . .
H8A H 0.6729 0.6780 1.0176 0.030 Uiso 1 1 calc R U
H8B H 0.6276 0.5695 1.0165 0.030 Uiso 1 1 calc R U
H8C H 0.5045 0.6482 1.0276 0.030 Uiso 1 1 calc R U
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'
Br Br -0.2901 2.4595 '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'
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
C1 Te Br2 108.0(2) . .
C1 Te Br3 92.0(2) . .
Br2 Te Br3 89.19(4) . .
C1 Te Br1 89.9(2) . .
Br2 Te Br1 84.54(4) . .
Br3 Te Br1 173.73(3) . .
C1 Te H8A 67.0 . .
Br2 Te H8A 172.9 . .
Br3 Te H8A 95.9 . .
Br1 Te H8A 90.4 . .
C1 Te H8B 66.0 . .
Br2 Te H8B 142.2 . .
Br3 Te H8B 127.2 . .
Br1 Te H8B 58.9 . .
H8A Te H8B 31.8 . .
C1 Te Br1 171.3(2) . 3_767
Br2 Te Br1 80.70(4) . 3_767
Br3 Te Br1 86.87(3) . 3_767
Br1 Te Br1 92.10(3) . 3_767
H8A Te Br1 104.5 . 3_767
H8B Te Br1 108.0 . 3_767
Te Br2 Br2 145.81(5) . 3_766
Te Br2 Br3 116.50(4) . 2_746
Br2 Br2 Br3 90.70(4) 3_766 2_746
C6 C1 C2 122.1(8) . .
C6 C1 Te 110.2(6) . .
C2 C1 Te 127.6(6) . .
C3 C2 C1 117.0(8) . .
C3 C2 C7 119.8(7) . .
C1 C2 C7 123.2(8) . .
C4 C3 C2 122.8(7) . .
C4 C3 H3A 118.6 . .
C2 C3 H3A 118.6 . .
C3 C4 C5 120.3(8) . .
C3 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C4 C5 C6 119.7(8) . .
C4 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
C1 C6 C5 118.1(7) . .
C1 C6 C8 124.3(8) . .
C5 C6 C8 117.5(7) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te C1 2.123(8) .
Te Br2 2.4607(12) .
Te Br3 2.6282(13) .
Te Br1 2.7141(14) .
Te H8A 2.8603 .
Te H8B 2.9654 .
Te Br1 3.4778(16) 3_767
Br2 Br2 3.339(2) 3_766
Br2 Br3 3.7488(19) 2_746
C1 C6 1.398(11) .
C1 C2 1.407(9) .
C2 C3 1.387(11) .
C2 C7 1.531(11) .
C3 C4 1.361(10) .
C3 H3A 0.9500 .
C4 C5 1.391(8) .
C4 H4A 0.9500 .
C5 C6 1.417(10) .
C5 H5A 0.9500 .
C6 C8 1.520(8) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3A Br1 0.95 2.94 3.826(8) 155.7 3_666
C8 H8B Br1 0.98 2.80 3.591(8) 138.1 .
C8 H8C Br1 0.98 2.91 3.753(8) 144.3 3_667
C8 H8A Br3 0.98 2.95 3.829(8) 149.5 4_576
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
C6 C1 C2 C3 0.8(12)
Te C1 C2 C3 -177.6(6)
C6 C1 C2 C7 179.3(7)
Te C1 C2 C7 0.9(11)
C1 C2 C3 C4 -0.5(12)
C7 C2 C3 C4 -179.0(8)
C2 C3 C4 C5 0.6(13)
C3 C4 C5 C6 -1.0(12)
C2 C1 C6 C5 -1.2(12)
Te C1 C6 C5 177.5(6)
C2 C1 C6 C8 -178.8(7)
Te C1 C6 C8 -0.1(10)
C4 C5 C6 C1 1.3(12)
C4 C5 C6 C8 179.0(7)
