New Aryltellurenyl Iodides with Uncommon Valences: Synthetic and Structural Characteristics of [RTeTeI2R], [R2TeTeR2][Te4I14], and [RTe(I)I2] (R = 2,6-Dimethoxyphenyl)
G. Manzoni de Oliveira; Eliandro Faoro; E. Schulz Lang; Inorganic Chemistry 48 (2009) 4607–4609; doi:10.1021/ic900193k

data_4302204
_publ_section_title
;
New Aryltellurenyl Iodides with Uncommon Valences: Synthetic and Structural
Characteristics of [RTeTeI2R], [R2TeTeR2][Te4I14], and [RTe(I)I2] (R =
2,6-Dimethoxyphenyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4607
_journal_page_last               4609
_journal_paper_doi               10.1021/ic900193k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C32 H36 I14 O8 Te6'
_chemical_formula_sum            'C32 H36 I14 O8 Te6'
_chemical_formula_weight         3090.81
_chemical_name_common            '[R2Te-TeR2][Te4I14]'
_chemical_name_systematic
;
  [R2Te-TeR2][Te4I14]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-01-19T16:28:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                64.698(3)
_cell_angle_beta                 70.118(3)
_cell_angle_gamma                81.693(4)
_cell_formula_units_Z            1
_cell_length_a                   10.3543(7)
_cell_length_b                   12.7746(7)
_cell_length_c                   14.2133(9)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.74
_cell_volume                     1598.36(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II/BIS/COSMO'
_computing_data_reduction        'Bruker SADABS'
_computing_molecular_graphics    'CRYSTAL IMPACT DIAMOND 3'
_computing_publication_material  'WINGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22983
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    9.499
_exptl_absorpt_correction_T_max  0.7041
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.094
_refine_diff_density_max         2.668
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.461
_refine_ls_extinction_coef       0.00084(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         7408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0943P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1833
_reflns_number_gt                3963
_reflns_number_total             7408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900193k_si_002_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        1598.36(17)
_cod_database_code               4302204