Twinning by merohedry in bis(4-methoxyphenyl)tellurium(IV) diiodide dimethyl sulfoxide hemisolvate
Farran, Joan; Alvarez-Larena, Angel; Piniella, Joan F.; Capparelli, Mario V.; Friese, Karen; Acta Crystallographica Section C 64 (2008) o257–o260; doi:10.1107/S0108270108007804

data_2016599
_publ_section_title
;
 Twinning by merohedry in bis(4-methoxyphenyl)tellurium(IV) diiodide
 dimethyl sulfoxide hemisolvate
;
_journal_coeditor_code           JZ3121
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o257
_journal_page_last               o260
_journal_paper_doi               10.1107/S0108270108007804
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C14 H14 I2 O2 Te , 0.5C2 H6 O S'
_chemical_formula_moiety         'C14 H14 I2 O2 Te , 0.5C2 H6 O S'
_chemical_formula_sum            'C15 H17 I2 O2.5 S0.5 Te'
_chemical_formula_weight         634.75
_chemical_name_systematic
;
diiodidobis(4-methoxyphenyl)tellurium(II) dimethyl sulfoxide hemisolvate
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.4309(4)
_cell_length_b                   9.4309(4)
_cell_length_c                   38.4799(17)
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.50
_cell_volume                     2963.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), PLUTON in PLATON (Spek, 2003) and
MERCURY (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_refinement
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8.13
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            20824
_diffrn_reflns_reduction_process
;
SADABS (Bruker, 2003) and
JANA2000 (Pet\<r\'i\<cek et al., 2000)
;
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         612
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details 'Refinement as an inversion twin'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     378
_refine_ls_number_reflns         9060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.0197
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0319
_refine_ls_wR_factor_ref         0.0329
_reflns_number_gt                7935
_reflns_number_total             9060
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jz3121.cif
_cod_data_source_block           I
_cod_database_code               2016599