#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019957.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_7019957
loop_
_publ_author_name
'Rakesh, Prakul'
'Singh, Harkesh B.'
'Butcher, Ray J.'
_publ_section_title
;
 Isolation and molecular structures of novel organotellurium(iv) halides,
 oxyhalide and mixed halide.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10707
_journal_page_last               10714
_journal_paper_doi               10.1039/c2dt30645j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C11 H11 Br N O Te'
_chemical_formula_sum            'C11 H11 Br N O Te'
_chemical_formula_weight         380.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 106.463(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6722(3)
_cell_length_b                   6.9965(2)
_cell_length_c                   15.7268(5)
_cell_measurement_reflns_used    5773
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.7001
_cell_measurement_theta_min      4.5481
_cell_volume                     1231.67(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10225
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.85
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.143
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0555
_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)+(0.0000P)²+27.8155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                2292
_reflns_number_total             2722
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt30645j.txt
_cod_data_source_block           8
_cod_database_code               7019957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Te Te 0.42230(5) 0.0000 0.11875(4) 0.02564(13) Uani 1 2 d S
Br Br 0.28066(9) 0.0000 -0.05175(7) 0.0514(3) Uani 1 2 d S
O O 0.4660(6) 0.0000 0.3962(4) 0.0427(18) Uani 1 2 d S
N N 0.4999(6) 0.0000 0.2639(5) 0.0370(19) Uani 1 2 d S
C1 C 0.2722(7) 0.0000 0.1687(6) 0.0287(16) Uani 1 2 d S
C2 C 0.1538(8) 0.0000 0.1184(6) 0.0337(18) Uani 1 2 d S
H2A H 0.1343 0.0000 0.0555 0.040 Uiso 1 2 calc SR
C3 C 0.0620(8) 0.0000 0.1608(8) 0.045(3) Uani 1 2 d S
H3A H -0.0194 0.0000 0.1265 0.054 Uiso 1 2 calc SR
C4 C 0.0912(9) 0.0000 0.2527(7) 0.041(2) Uani 1 2 d S
H4A H 0.0295 0.0000 0.2811 0.050 Uiso 1 2 calc SR
C5 C 0.2082(9) 0.0000 0.3027(7) 0.038(2) Uani 1 2 d S
H5A H 0.2276 0.0000 0.3656 0.046 Uiso 1 2 calc SR
C6 C 0.2987(7) 0.0000 0.2611(6) 0.0302(17) Uani 1 2 d S
C7 C 0.4238(8) 0.0000 0.3084(6) 0.0335(18) Uani 1 2 d S
C8 C 0.5964(8) 0.0000 0.4167(6) 0.044(3) Uani 1 2 d S
H8A H 0.6283 -0.1237 0.4371 0.053 Uiso 0.50 1 d PR
C9 C 0.6229(9) 0.0531(19) 0.3270(7) 0.033(3) Uani 0.50 1 d P
H9A H 0.6433 0.1852 0.3234 0.040 Uiso 0.50 1 d PR
C10 C 0.7159(11) -0.083(2) 0.3083(9) 0.038(3) Uani 0.50 1 d P
H10A H 0.7162 -0.0773 0.2473 0.046 Uiso 0.50 1 d PR
H10B H 0.7016 -0.2126 0.3230 0.046 Uiso 0.50 1 d PR
C11 C 0.8388(10) 0.0000 0.3737(10) 0.088(7) Uani 1 2 d S
H11A H 0.9048 -0.0757 0.3680 0.132 Uiso 0.50 1 d PR
H11B H 0.8495 0.1301 0.3582 0.132 Uiso 0.50 1 d PR
H11C H 0.8350 0.0000 0.4338 0.132 Uiso 1 2 d SR
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'
N N 0.0061 0.0033 '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'
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 N 75.9(3) . .
C1 Te Br 91.7(2) . .
N Te Br 167.60(18) . .
C7 O C8 106.6(6) . .
C7 N C9 108.2(7) . .
C7 N C9 108.2(7) . 6
C9 N C9 27.9(10) . 6
C7 N Te 115.0(6) . .
C9 N Te 134.6(6) . .
C9 N Te 134.6(6) 6 .
C2 C1 C6 119.0(7) . .
C2 C1 Te 125.8(6) . .
C6 C1 Te 115.1(6) . .
C1 C2 C3 119.8(9) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 119.7(9) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C5 C4 C3 120.6(8) . .
C5 C4 H4A 119.7 . .
C3 C4 H4A 119.7 . .
C4 C5 C6 119.7(9) . .
C4 C5 H5A 120.1 . .
C6 C5 H5A 120.1 . .
C5 C6 C1 121.1(8) . .
C5 C6 C7 123.4(8) . .
C1 C6 C7 115.5(7) . .
N C7 O 117.4(8) . .
N C7 C6 118.6(8) . .
O C7 C6 124.1(7) . .
O C8 C9 105.0(7) . 6
O C8 C9 105.0(7) . .
C9 C8 C9 27.3(10) 6 .
O C8 H8A 110.7 . .
C9 C8 H8A 86.0 6 .
C9 C8 H8A 110.9 . .
C9 C9 C10 100.0(10) 6 6
C9 C9 C10 51.6(7) 6 .
C10 C9 C10 48.4(13) 6 .
C9 C9 N 76.1(5) 6 .
C10 C9 N 128.0(11) 6 .
C10 C9 N 107.8(9) . .
C9 C9 C8 76.3(5) 6 .
C10 C9 C8 132.2(11) 6 .
C10 C9 C8 110.8(9) . .
N C9 C8 97.9(7) . .
C9 C9 H9A 164.3 6 .
C10 C9 H9A 64.4 6 .
C10 C9 H9A 112.7 . .
N C9 H9A 113.3 . .
C8 C9 H9A 113.3 . .
C10 C10 C9 80.0(10) 6 6
C10 C10 C9 51.6(7) 6 .
C9 C10 C9 28.5(11) 6 .
C10 C10 C11 68.9(5) 6 .
C9 C10 C11 118.2(12) 6 .
C9 C10 C11 101.7(10) . .
C10 C10 H10A 87.5 6 .
C9 C10 H10A 119.2 6 .
C9 C10 H10A 111.6 . .
C11 C10 H10A 111.4 . .
C10 C10 H10B 160.5 6 .
C9 C10 H10B 83.0 6 .
C9 C10 H10B 111.0 . .
C11 C10 H10B 111.7 . .
H10A C10 H10B 109.3 . .
C10 C11 C10 42.2(11) 6 .
C10 C11 H11A 136.8 6 .
C10 C11 H11A 109.4 . .
C10 C11 H11B 69.7 6 .
C10 C11 H11B 109.6 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 110.3 6 .
C10 C11 H11C 110.3 . .
H11A C11 H11C 110.8 . .
H11B C11 H11C 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te C1 2.113(7) .
Te N 2.204(7) .
Te Br 2.7224(11) .
O C7 1.328(11) .
O C8 1.464(11) .
N C7 1.278(11) .
N C9 1.542(12) .
N C9 1.542(12) 6
C1 C2 1.385(12) .
C1 C6 1.397(12) .
C2 C3 1.414(13) .
C2 H2A 0.9500 .
C3 C4 1.388(15) .
C3 H3A 0.9500 .
C4 C5 1.370(14) .
C4 H4A 0.9500 .
C5 C6 1.391(11) .
C5 H5A 0.9500 .
C6 C7 1.439(12) .
C8 C9 1.572(14) 6
C8 C9 1.572(14) .
C8 H8A 0.9600 .
C9 C9 0.74(3) 6
C9 C10 1.221(15) 6
C9 C10 1.535(17) .
C9 H9A 0.9600 .
C10 C10 1.16(3) 6
C10 C9 1.221(15) 6
C10 C11 1.619(17) .
C10 H10A 0.9601 .
C10 H10B 0.9600 .
C11 C10 1.619(17) 6
C11 H11A 0.9599 .
C11 H11B 0.9601 .
C11 H11C 0.9593 .
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_4
C1 Te N C7 0.0 . .
Br Te N C7 0.000(2) . .
C1 Te N C9 -160.2(7) . .
Br Te N C9 -160.2(7) . .
C1 Te N C9 160.2(7) . 6
Br Te N C9 160.2(7) . 6
N Te C1 C2 180.0 . .
Br Te C1 C2 0.0 . .
N Te C1 C6 0.0 . .
Br Te C1 C6 180.0 . .
C6 C1 C2 C3 0.0 . .
Te C1 C2 C3 180.0 . .
C1 C2 C3 C4 0.000(1) . .
C2 C3 C4 C5 0.000(1) . .
C3 C4 C5 C6 0.000(2) . .
C4 C5 C6 C1 0.000(2) . .
C4 C5 C6 C7 180.000(2) . .
C2 C1 C6 C5 0.000(2) . .
Te C1 C6 C5 180.000(1) . .
C2 C1 C6 C7 180.000(1) . .
Te C1 C6 C7 0.0 . .
C9 N C7 O -14.7(5) . .
C9 N C7 O 14.7(5) 6 .
Te N C7 O 180.000(1) . .
C9 N C7 C6 165.3(5) . .
C9 N C7 C6 -165.3(5) 6 .
Te N C7 C6 0.000(1) . .
C8 O C7 N 0.000(1) . .
C8 O C7 C6 180.000(2) . .
C5 C6 C7 N 180.000(1) . .
C1 C6 C7 N 0.000(1) . .
C5 C6 C7 O 0.000(1) . .
C1 C6 C7 O 180.000(1) . .
C7 O C8 C9 -14.2(5) . 6
C7 O C8 C9 14.2(5) . .
C7 N C9 C9 94.7(3) . 6
Te N C9 C9 -104.1(6) . 6
C7 N C9 C10 -173.5(14) . 6
C9 N C9 C10 91.8(15) 6 6
Te N C9 C10 -12.3(19) . 6
C7 N C9 C10 135.9(7) . .
C9 N C9 C10 41.2(9) 6 .
Te N C9 C10 -63.0(11) . .
C7 N C9 C8 20.9(7) . .
C9 N C9 C8 -73.7(6) 6 .
Te N C9 C8 -177.9(2) . .
O C8 C9 C9 -93.7(2) . 6
O C8 C9 C10 175.1(15) . 6
C9 C8 C9 C10 -91.1(16) 6 6
O C8 C9 C10 -132.8(8) . .
C9 C8 C9 C10 -39.1(9) 6 .
O C8 C9 N -20.2(7) . .
C9 C8 C9 N 73.5(6) 6 .
C9 C9 C10 C10 180.000(3) 6 6
N C9 C10 C10 125.3(10) . 6
C8 C9 C10 C10 -128.6(11) . 6
C10 C9 C10 C9 180.000(4) 6 6
N C9 C10 C9 -54.7(10) . 6
C8 C9 C10 C9 51.4(11) . 6
C9 C9 C10 C11 -129.2(10) 6 .
C10 C9 C10 C11 50.8(10) 6 .
N C9 C10 C11 176.1(8) . .
C8 C9 C10 C11 -77.8(11) . .
C9 C10 C11 C10 -65.4(14) 6 6
C9 C10 C11 C10 -40.6(9) . 6
