Synthesis and characterization of N,N′,C-bound organotellurium(IV) and organomercury(II) derivatives
Singh, Puspendra; Gupta, Anand K.; Sharma, Sagar; Singh, Harkesh B.; Butcher, Ray J.; Inorganica Chimica Acta 483 (2018) 218–228; doi:10.1016/j.ica.2018.08.016

data_1563910
_publ_section_title
;
 Synthesis and characterization of N,N&#x2032;,C-bound organotellurium(IV)
 and organomercury(II) derivatives
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              218
_journal_page_last               228
_journal_paper_doi               10.1016/j.ica.2018.08.016
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C12 H20 Br3 N2 Te, Br'
_chemical_formula_sum            'C12 H20 Br4 N2 Te'
_chemical_formula_weight         639.54
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 102.493(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1102(9)
_cell_length_b                   7.9362(4)
_cell_length_c                   14.0464(7)
_cell_measurement_reflns_used    4663
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.95
_cell_volume                     1862.20(17)
_computing_cell_refinement
'<i>CrysAlisPRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlisPRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlisRED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Bruker, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ' \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10330
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.957
_exptl_absorpt_coefficient_mu    10.171
_exptl_absorpt_correction_T_max  0.4967
_exptl_absorpt_correction_T_min  0.3107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisRED; Oxford Diffraction, 2010.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0314P)^2^+5.4640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3736
_reflns_number_total             4609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-218.cif
_cod_data_source_block           30a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563910
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              8422
_shelx_hkl_checksum              98108