Two Polymorphs of Bis(4-methoxyphenyl)tellurium(IV) Diiodide
Joan Farran; Angel Alvarez-Larena; Mario V. Capparelli; Joan F. Piniella; Gabriel Germain; Libardo Torres-Castellanos; Acta Crystallographica Section C 54 (1998) 995–1000; doi:10.1107/S0108270197016387

data_2007453
_publ_section_title
;
 Two Polymorphs of Bis(4-methoxyphenyl)tellurium(IV) Diiodide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              995
_journal_page_last               1000
_journal_paper_doi               10.1107/S0108270197016387
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C14 H14 I2 O2 Te1'
_chemical_formula_structural     '(C6H4 O CH3)2 Te I2'
_chemical_formula_sum            'C14 H14 I2 O2 Te'
_chemical_formula_weight         595.65
_chemical_name_systematic
;
bis(p-methoxyphenyl)tellurium(IV) diiodide
;
_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-93
_cell_angle_alpha                73.57(2)
_cell_angle_beta                 75.40(2)
_cell_angle_gamma                67.38(3)
_cell_formula_units_Z            8
_cell_length_a                   11.822(4)
_cell_length_b                   14.812(5)
_cell_length_c                   22.612(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.4
_cell_measurement_theta_min      11.5
_cell_volume                     3459.5(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYSTAN (Burzalff et al., 1977)'
_computing_molecular_graphics
;
ZORTEP (Zsolnai & Pritzkow, 1995) and PLUTON93 (Spek, 1993)
;
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12133
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.285
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.073
_exptl_absorpt_correction_type
;
empirical from \y scans (North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       red
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         12133
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.172
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_obs          .0365
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+13.0277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0942
_refine_ls_wR_factor_obs         .0919
_reflns_number_observed          9704
_reflns_number_total             12133
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            mu1363.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^)+(0.0376P)^2^+13.0277P] 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^)+(0.0376P)^2^+13.0277P] 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        3459(2)
_cod_original_formula_sum        'C14 H14 O2 Te I2'
_cod_database_code               2007453