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_2013694
_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 Br N O2 Te'
_chemical_formula_moiety         'C8 H8 Br N O2 Te'
_chemical_formula_sum            'C8 H8 Br N O2 Te'
_chemical_formula_weight         357.66
_chemical_name_systematic
;
bromo(3,5-dimethyl-2-nitrophenyl-\k^2^C^1^,O)tellurium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.175(4)
_cell_length_b                   9.582(2)
_cell_length_c                   15.433(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      10.6
_cell_volume                     2085.8(9)
_computing_cell_refinement       'CAD4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_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      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7028
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.651
_exptl_absorpt_correction_T_max  0.266
_exptl_absorpt_correction_T_min  0.202
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       0.00020(7)
_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   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.110
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+3.15P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                1325
_reflns_number_total             2393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1028.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2013694
_cod_database_fobs_code          2013694