One-dimensional polymeric polybromotellurates (IV): structural and theoretical insights into halogen···halogen contacts
Usoltsev, Andrey N.; Adonin, Sergey A.; Novikov, Alexander S.; Samsonenko, Denis G.; Sokolov, Maksim Nailyevich; Fedin, Vladimir P.; CrystEngComm  (2017) –; doi:10.1039/C7CE01487B

data_7229203
_publ_section_title
;
 One-dimensional polymeric polybromotellurates (IV): structural and
 theoretical insights into halogen&#x00B7;&#x00B7;&#x00B7;halogen contacts
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01487B
_journal_year                    2017
_chemical_formula_sum            'C12 H16 Br8 N2 Te'
_chemical_formula_weight         955.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 113.086(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9365(9)
_cell_length_b                   11.3520(6)
_cell_length_c                   15.1862(10)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      4.17
_cell_volume                     2368.7(3)
_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 (H\"ubschle, 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 0.997
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w 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  0.0179
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5859
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.989
_diffrn_reflns_theta_min         3.590
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37257
_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            orange
_exptl_crystal_density_diffrn    2.678
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+2.2924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2389
_reflns_number_total             2635
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7ce01487b2.cif
_cod_data_source_block           AU179
_cod_database_code               7229203
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.063
_shelx_estimated_absorpt_t_max   0.350
_shelx_res_checksum              17585