#------------------------------------------------------------------------------
#$Date: 2017-09-19 06:11:35 +0300 (Tue, 19 Sep 2017) $
#$Revision: 201010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/92/7229204.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_7229204
loop_
_publ_author_name
'Usoltsev, Andrey N.'
'Adonin, Sergey A.'
'Novikov, Alexander S.'
'Samsonenko, Denis G.'
'Sokolov, Maksim Nailyevich'
'Fedin, Vladimir P.'
_publ_section_title
;
 One-dimensional polymeric polybromotellurates (IV): structural and
 theoretical insights into halogen···halogen contacts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01487B
_journal_year                    2017
_chemical_formula_sum            'C12 H16 Br6 N2 Te'
_chemical_formula_weight         795.33
_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
;
2017-07-12 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.656(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5539(4)
_cell_length_b                   16.2583(8)
_cell_length_c                   7.3347(3)
_cell_measurement_reflns_used    2004
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      4.44
_cell_volume                     1017.97(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4801
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.006
_diffrn_reflns_theta_min         3.461
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1981
_reflns_number_total             2231
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7ce01487b2.cif
_cod_data_source_block           au173light
_cod_database_code               7229204
_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.
;
_shelx_estimated_absorpt_t_min   0.070
_shelx_estimated_absorpt_t_max   0.259
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
_atom_site_refinement_flags_occupancy
Te1 Te 0.5000 0.5000 0.5000 0.00873(11) Uani 1 2 d S . P
Br1 Br 0.53187(5) 0.35388(3) 0.67072(5) 0.01427(12) Uani 1 1 d . . .
Br2 Br 0.19878(5) 0.46508(3) 0.40174(5) 0.01508(12) Uani 1 1 d . . .
Br3 Br 0.59782(5) 0.43063(3) 0.19083(5) 0.01284(11) Uani 1 1 d . . .
N1 N 0.7614(4) 0.6072(2) 0.0463(4) 0.0149(8) Uani 1 1 d . . .
H1N H 0.6847 0.5711 0.0404 0.018 Uiso 1 1 calc R U .
C1 C 0.9035(5) 0.5839(3) 0.1151(5) 0.0158(10) Uani 1 1 d . . .
H1 H 0.9199 0.5291 0.1570 0.019 Uiso 1 1 calc R U .
C2 C 1.0245(5) 0.6387(3) 0.1249(5) 0.0164(10) Uani 1 1 d . . .
H2 H 1.1257 0.6215 0.1704 0.020 Uiso 1 1 calc R U .
C3 C 1.0007(5) 0.7191(3) 0.0690(5) 0.0143(9) Uani 1 1 d . . .
C4 C 0.8502(5) 0.7413(3) -0.0019(5) 0.0150(9) Uani 1 1 d . . .
H4 H 0.8296 0.7960 -0.0418 0.018 Uiso 1 1 calc R U .
C5 C 0.7328(5) 0.6834(3) -0.0133(5) 0.0159(9) Uani 1 1 d . . .
H5 H 0.6314 0.6978 -0.0637 0.019 Uiso 1 1 calc R U .
C6 C 1.1289(6) 0.7822(3) 0.0880(6) 0.0248(11) Uani 1 1 d . . .
H6A H 1.1083 0.8259 -0.0023 0.037 Uiso 1 1 calc R U .
H6B H 1.2296 0.7561 0.0676 0.037 Uiso 1 1 calc R U .
H6C H 1.1326 0.8058 0.2112 0.037 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
Br1 Te1 Br1 180.0 . 3_666 yes
Br1 Te1 Br2 89.700(13) . 3_666 yes
Br1 Te1 Br2 89.701(13) 3_666 . ?
Br1 Te1 Br2 90.299(13) . . yes
Br1 Te1 Br2 90.300(13) 3_666 3_666 ?
Br1 Te1 Br3 89.681(12) . . yes
Br1 Te1 Br3 89.682(12) 3_666 3_666 ?
Br1 Te1 Br3 90.318(12) . 3_666 yes
Br1 Te1 Br3 90.319(12) 3_666 . ?
Br2 Te1 Br2 180.0 3_666 . yes
Br2 Te1 Br3 88.309(13) 3_666 . ?
Br2 Te1 Br3 88.310(13) . 3_666 ?
Br2 Te1 Br3 91.690(13) . . yes
Br2 Te1 Br3 91.691(13) 3_666 3_666 ?
Br3 Te1 Br3 180.0 3_666 . yes
C1 N1 H1N 119.0 . . ?
C5 N1 H1N 119.0 . . ?
C5 N1 C1 122.0(4) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.1(4) . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.8(4) . . ?
C2 C3 C6 121.7(4) . . ?
C4 C3 C6 120.4(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.9(4) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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
Te1 Br1 2.6913(4) . yes
Te1 Br1 2.6913(4) 3_666 ?
Te1 Br2 2.6914(4) . yes
Te1 Br2 2.6914(4) 3_666 ?
Te1 Br3 2.7123(4) . yes
Te1 Br3 2.7123(4) 3_666 ?
N1 H1N 0.8800 . ?
N1 C1 1.341(6) . ?
N1 C5 1.331(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(6) . ?
C3 C4 1.404(6) . ?
C3 C6 1.502(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
