Four Distinctively Different Decomposition Pathways of Metastable Supermesityltellurium(IV) Trichloride
Jens Beckmann; Stephan Heitz; Malte Hesse; Inorganic Chemistry 46 (2007) 3275–3282; doi:10.1021/ic062469m

data_4308017
_publ_contact_author_address
;Institut f\"ur Chemie und Biochemie, 
Freie Universit\"at Berlin, 
Fabeckstr. 34-36, 
14195 Berlin, 
Germany
;
_publ_contact_author_email       beckmann@chemie.fu-berlin.de
_publ_contact_author_fax         '+49 (0)30-838-52440'
_publ_contact_author_name        'Jens Beckmann'
_publ_contact_author_phone       '+49 (0)30-838-54697'
_publ_section_title
;
Four Distinctively Different Decomposition Pathways of Metastable
Supermesityltellurium(IV) Trichloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3275
_journal_page_last               3282
_journal_paper_doi               10.1021/ic062469m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C16 H42 Cl10 O4 Te2'
_chemical_formula_weight         908.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            16
_cell_length_a                   8.763(5)
_cell_length_b                   25.607(5)
_cell_length_c                   31.505(5)
_cell_measurement_temperature    173
_cell_volume                     7070(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans with .3 deg in omega'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            21204
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   empiric
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .23
_refine_diff_density_max         1.309
_refine_diff_density_min         -2.363
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.533
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0019P)^2^+124.1539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                2279
_reflns_number_total             2727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062469msi20061226_121307.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      'F d d d'
_cod_database_code               4308017