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_4308013
_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            'C18 H29 Cl3 Te'
_chemical_formula_weight         479.36
_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_creation_method           SHELXL-97
_cell_angle_alpha                105.140(5)
_cell_angle_beta                 108.065(4)
_cell_angle_gamma                107.293(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1127(19)
_cell_length_b                   10.224(2)
_cell_length_c                   11.903(2)
_cell_measurement_temperature    173
_cell_volume                     1029.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12766
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   empiric
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .05
_refine_diff_density_max         3.011
_refine_diff_density_min         -3.266
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+2.2689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                5511
_reflns_number_total             6130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062469msi20061226_121127.cif
_cod_data_source_block           added_by_encifer
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C18 H29 Cl3 Te1'
_cod_database_code               4308013