Dibromo[(<i>Z</i>)-2-bromo-2-(hydroxymethyl)vinyl](<i>n</i>-butyl)tellurium(IV)
Zukerman-Schpector, J.; Stefani, Hélio A.; Silva, Diogo de O.; Braga, Antonio L.; Dornelles, Luciano; Silveira, Claudio da C.; Caracelli, I.; Acta Crystallographica Section C 54 (1998) 2007–2009; doi:10.1107/S0108270198009573

data_2007926
_publ_section_title
Dibromo[(<i>Z</i>)-2-bromo-2-(hydroxymethyl)vinyl](<i>n</i>-butyl)tellurium(IV)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2007
_journal_page_last               2009
_journal_paper_doi               10.1107/S0108270198009573
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[TeBr2 (C3 H4 BrO)(C4 H9 )]'
_chemical_formula_moiety         'C7 H13 Br3 O1 Te1'
_chemical_formula_sum            'C7 H13 Br3 O Te'
_chemical_formula_weight         480.491
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.360(9)
_cell_angle_beta                 105.946(6)
_cell_angle_gamma                95.091(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9543(5)
_cell_length_b                   8.9620(10)
_cell_length_c                   9.4344(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.11
_cell_measurement_theta_min      9.67
_cell_volume                     643.78(10)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/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  0.0143
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2552
_diffrn_reflns_theta_max         25.46
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.582
_exptl_absorpt_correction_T_max  0.176
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   'psi-scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.4786
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             440.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.764
_refine_ls_extinction_coef       0.0085(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.5688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0890
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                1765
_reflns_number_total             2388
_reflns_threshold_expression     F^2^>2\sF^2^
_cod_data_source_file            fg1481.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.5688P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0414P)^2^+1.5688P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        643.80(10)
_cod_database_code               2007926