Synthesis and structural features of new aryltellurenyl iodides
Faoro, Eliandro; de Oliveira, Gelson Manzoni; Lang, Ernesto Schulz; Pereira, Cesar Bicca; Journal of Organometallic Chemistry 695 (2010) 1480–1486; doi:10.1016/j.jorganchem.2010.03.004

data_4038985
_publ_section_title
;
 Synthesis and structural features of new aryltellurenyl iodides
;
_journal_issue                   10-11
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              1480
_journal_page_last               1486
_journal_paper_doi               10.1016/j.jorganchem.2010.03.004
_journal_volume                  695
_journal_year                    2010
_chemical_formula_moiety         'C10 H13 I6 Te, C5 H6 N'
_chemical_formula_sum            'C15 H19 I6 N Te'
_chemical_formula_weight         1102.31
_chemical_name_common            '[(RTeI3)(I3)](PyH)'
_chemical_name_systematic
;
 &#x0091;(pyridonium) 2,3,5,6-tetramethylphenyltellurium tri-iodine . tri-iodide&#x0092;
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2009-12-03T15:35:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.702(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.082(3)
_cell_length_b                   8.861(2)
_cell_length_c                   24.180(5)
_cell_measurement_reflns_used    2744
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.78
_cell_volume                     2525.3(10)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0814
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17935
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    8.512
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.899
_exptl_crystal_density_meas      2.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.058
_refine_diff_density_max         3.89
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1489
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                2469
_reflns_number_total             5014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JOC-2010-695-1480.cif
_cod_data_source_block           comp-4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4038985