Dibromobis(4-methoxyphenyl)tellurium(IV)
Farran, J.; Alvarez-Larena, A.; Piniella, J. F.; Germain, G.; Torres-Castellanos, L.; Acta Crystallographica Section C 51 (1995) 639–641; doi:10.1107/S0108270194007122

data_2003383
_publ_contact_author
;
Joan F. Piniella
Unitat de Cristal.lografia
Universitat Aut\`onoma de Barcelona
08193 Bellaterra
SPAIN
;
_publ_section_title
;
 Dibromobis(4-methoxyphenyl)tellurium(IV)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              639
_journal_page_last               641
_journal_paper_doi               10.1107/S0108270194007122
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'Te Br2 ((C H3 O) C6 H5)2'
_chemical_formula_sum            'C14 H14 Br2 O2 Te'
_chemical_formula_weight         501.67
_chemical_melting_point          474
_chemical_name_systematic
;
 Dibromobis(4-metoxyphenyl)tellurium(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                109.841(5)
_cell_angle_beta                 100.207(6)
_cell_angle_gamma                101.960(8)
_cell_formula_units_Z            4
_cell_length_a                   10.319(1)
_cell_length_b                   12.716(1)
_cell_length_c                   13.9132(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.88
_cell_measurement_theta_min      11.39
_cell_volume                     1618.1(2)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software'
_computing_molecular_graphics
;
PC-ORTEP (Schmid & Brueggemann, 1990a)
PC-PLUTO (Schmid & Brueggemann, 1990b)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5675
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.77
_exptl_absorpt_correction_T_max  .9998
_exptl_absorpt_correction_T_min  .4442
_exptl_absorpt_correction_type   'empirical (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.343
_refine_diff_density_min         -1.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   1.229
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_restrained_S_obs      1.229
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_obs          0.0311
_refine_ls_shift/esd_max         -0.188
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0463P)^2^] where
 P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0800
_refine_ls_wR_factor_obs         0.0776
_reflns_number_observed          3672
_reflns_number_total             5675
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1109.cif
_cod_data_source_block           jj22
_cod_database_code               2003383