Dibromidochlorido{2-[(dimethylamino)methyl]phenyl-κ^2^<i>N</i>,<i>C</i>^1^}tellurium(IV)
Rakesh, Prakul; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 68 (2012) o215–o216; doi:10.1107/S1600536811054560

data_2233221
_publ_section_title
;
 Dibromidochlorido{2-[(dimethylamino)methyl]phenyl-\k^2^<i>N</i>,<i>C</i>^1^}tellurium(IV)
;
_journal_coeditor_code           JJ2114
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o215
_journal_page_last               o216
_journal_paper_doi               10.1107/S1600536811054560
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C9 H12 Br2 Cl N Te'
_chemical_formula_moiety         'C9 H12 Br2 Cl N Te'
_chemical_formula_sum            'C9 H12 Br2 Cl N Te'
_chemical_formula_weight         457.07
_chemical_name_systematic
;
Dibromidochlorido{2-[(dimethylamino)methyl]phenyl-
\k^2^<i>N</i>,<i>C</i>^1^}tellurium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.200(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2854(3)
_cell_length_b                   12.4785(5)
_cell_length_c                   14.4098(6)
_cell_measurement_reflns_used    3585
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32.5298
_cell_measurement_theta_min      5.0954
_cell_volume                     1296.61(9)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8229
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         32.60
_diffrn_reflns_theta_min         5.39
_exptl_absorpt_coefficient_mu    8.628
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2007), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.6294
_exptl_crystal_size_mid          0.5001
_exptl_crystal_size_min          0.1030
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.916
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0084P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                2981
_reflns_number_total             4241
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2114.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233221
_cod_database_fobs_code          2233221