Tribromo(3,5-dimethyl-2-nitrophenyl-κ^2^<i>C</i>^1^,<i>O</i>)tellurium(IV), bromo(3,5-dimethyl-2-nitrophenyl-κ^2^<i>C</i>^1^,<i>O</i>)tellurium(II) and bromo(3,5-dimethyl-2-nitrosophenyl-κ^2^<i>C</i>^1^,<i>O</i>)tellurium(II)
Prabodhika Mallikaratchy; Richard E. Norman; Frank R. Fronczek; Thomas Junk; Acta Crystallographica Section C 59 (2003) o571–o574; doi:10.1107/S0108270103017955

data_2013692
_publ_section_title
;
 Tribromo(3,5-dimethyl-2-nitrophenyl-\k^2^<i>C</i>^1^,<i>O</i>)tellurium(IV),
 bromo(3,5-dimethyl-2-nitrophenyl-\k^2^<i>C</i>^1^,<i>O</i>)tellurium(II)
 and
 bromo(3,5-dimethyl-2-nitrosophenyl-\k^2^<i>C</i>^1^,<i>O</i>)tellurium(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o571
_journal_page_last               o574
_journal_paper_doi               10.1107/S0108270103017955
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C8 H8 Br3 N O2 Te'
_chemical_formula_moiety         'C8 H8 Br3 N O2 Te'
_chemical_formula_sum            'C8 H8 Br3 N O2 Te'
_chemical_formula_weight         517.48
_chemical_name_systematic
;
Tribromo(3,5-dimethyl-2-nitrophenyl-\k^2^C^1^,O)tellurium(IV)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.371(2)
_cell_length_b                   12.139(5)
_cell_length_c                   28.274(11)
_cell_measurement_reflns_used    28416
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.5
_cell_volume                     2529.9(16)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et al., 1999)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            28416
_diffrn_reflns_theta_full        32.0
_diffrn_reflns_theta_max         32.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.808
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.77
_refine_diff_density_min         -2.44
_refine_ls_abs_structure_details 'not determined'
_refine_ls_extinction_coef       0.00162(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.035
_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/[\s^2^(Fo^2^)+(0.0533P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                3800
_reflns_number_total             4303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1028.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c a 21      '
_cod_database_code               2013692
_cod_database_fobs_code          2013692