#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/80/4308013.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4308013
loop_
_publ_author_name
'Jens Beckmann'
'Stephan Heitz'
'Malte Hesse'
_publ_contact_author_address
;Institut für Chemie und Biochemie, 
Freie Universität 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
_chemical_name_systematic
;
 ?
;
_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/[σ²(Fo²)+(0.0658P)²+2.2689P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.07634(2) 0.19492(2) 0.707387(18) 0.01913(7) Uani 1 1 d . . .
Cl1 Cl 0.02404(10) 0.18223(9) 0.48405(8) 0.02849(17) Uani 1 1 d . . .
Cl3 Cl -0.17761(9) 0.15956(10) 0.65073(10) 0.03262(19) Uani 1 1 d . . .
Cl2 Cl 0.08286(12) 0.21597(12) 0.92190(9) 0.03502(19) Uani 1 1 d . . .
C20 C 0.0725(3) 0.5763(3) 0.7739(3) 0.0185(5) Uani 1 1 d . . .
C12 C 0.3168(3) 0.6587(4) 0.7493(3) 0.0212(6) Uani 1 1 d . . .
H12 H 0.2981 0.7420 0.7470 0.025 Uiso 1 1 calc R . .
C30 C 0.3691(4) 0.1558(4) 0.6551(4) 0.0305(7) Uani 1 1 d . . .
H30A H 0.3848 0.1874 0.5893 0.046 Uiso 1 1 calc R . .
H30B H 0.2616 0.1066 0.6306 0.046 Uiso 1 1 calc R . .
H30C H 0.4160 0.0884 0.6662 0.046 Uiso 1 1 calc R . .
C23 C -0.0623(3) 0.5063(4) 0.6403(3) 0.0249(6) Uani 1 1 d . . .
H23A H -0.0296 0.5432 0.5828 0.037 Uiso 1 1 calc R . .
H23B H -0.1442 0.5319 0.6471 0.037 Uiso 1 1 calc R . .
H23C H -0.0968 0.4001 0.6080 0.037 Uiso 1 1 calc R . .
C10 C 0.2414(3) 0.4195(3) 0.7626(3) 0.0178(5) Uani 1 1 d . . .
C22 C 0.1122(4) 0.7453(4) 0.8267(4) 0.0275(7) Uani 1 1 d . . .
H22A H 0.1417 0.7875 0.7705 0.041 Uiso 1 1 calc R . .
H22B H 0.1950 0.7927 0.9107 0.041 Uiso 1 1 calc R . .
H22C H 0.0245 0.7603 0.8317 0.041 Uiso 1 1 calc R . .
C13 C 0.4493(3) 0.6534(3) 0.7398(3) 0.0202(5) Uani 1 1 d . . .
C15 C 0.3824(3) 0.4147(3) 0.7653(3) 0.0183(5) Uani 1 1 d . . .
C14 C 0.4807(3) 0.5335(4) 0.7525(3) 0.0213(6) Uani 1 1 d . . .
H14 H 0.5721 0.5319 0.7525 0.026 Uiso 1 1 calc R . .
C24 C 0.5563(3) 0.7801(4) 0.7222(3) 0.0244(6) Uani 1 1 d . . .
C21 C 0.0276(4) 0.5219(4) 0.8703(3) 0.0241(6) Uani 1 1 d . . .
H21A H 0.1142 0.5679 0.9520 0.036 Uiso 1 1 calc R . .
H21B H -0.0061 0.4158 0.8403 0.036 Uiso 1 1 calc R . .
H21C H -0.0536 0.5476 0.8791 0.036 Uiso 1 1 calc R . .
C11 C 0.2104(3) 0.5467(3) 0.7620(3) 0.0181(5) Uani 1 1 d . . .
C29 C 0.6149(4) 0.3510(5) 0.8197(5) 0.0390(10) Uani 1 1 d . . .
H29A H 0.6673 0.4370 0.8988 0.059 Uiso 1 1 calc R . .
H29B H 0.6361 0.3776 0.7536 0.059 Uiso 1 1 calc R . .
H29C H 0.6492 0.2752 0.8304 0.059 Uiso 1 1 calc R . .
C28 C 0.4407(3) 0.2918(3) 0.7815(3) 0.0216(6) Uani 1 1 d . . .
C27 C 0.4652(4) 0.8001(5) 0.6030(4) 0.0331(8) Uani 1 1 d . . .
H27A H 0.5315 0.8796 0.5914 0.050 Uiso 1 1 calc R . .
H27B H 0.3839 0.8237 0.6143 0.050 Uiso 1 1 calc R . .
H27C H 0.4233 0.7097 0.5289 0.050 Uiso 1 1 calc R . .
C31 C 0.4191(5) 0.2468(5) 0.8901(4) 0.0359(8) Uani 1 1 d . . .
H31A H 0.4651 0.3340 0.9677 0.054 Uiso 1 1 calc R . .
H31B H 0.4666 0.1801 0.9028 0.054 Uiso 1 1 calc R . .
H31C H 0.3121 0.1982 0.8676 0.054 Uiso 1 1 calc R . .
C25 C 0.6899(5) 0.7503(5) 0.7047(5) 0.0419(10) Uani 1 1 d . . .
H25A H 0.7536 0.8327 0.6942 0.063 Uiso 1 1 calc R . .
H25B H 0.6512 0.6613 0.6300 0.063 Uiso 1 1 calc R . .
H25C H 0.7487 0.7384 0.7789 0.063 Uiso 1 1 calc R . .
C26 C 0.6221(5) 0.9241(4) 0.8415(4) 0.0383(9) Uani 1 1 d . . .
H26A H 0.6894 1.0041 0.8311 0.057 Uiso 1 1 calc R . .
H26B H 0.6778 0.9107 0.9160 0.057 Uiso 1 1 calc R . .
H26C H 0.5403 0.9473 0.8518 0.057 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Te1 Cl3 116.82(7) . . ?
C10 Te1 Cl2 98.20(8) . . ?
Cl3 Te1 Cl2 84.76(3) . . ?
C10 Te1 Cl1 83.71(8) . . ?
Cl3 Te1 Cl1 84.68(3) . . ?
Cl2 Te1 Cl1 168.96(3) . . ?
C21 C20 C23 112.0(3) . . ?
C21 C20 C22 104.7(3) . . ?
C23 C20 C22 107.0(2) . . ?
C21 C20 C11 111.8(2) . . ?
C23 C20 C11 109.8(2) . . ?
C22 C20 C11 111.3(2) . . ?
C13 C12 C11 124.0(3) . . ?
C11 C10 C15 121.6(3) . . ?
C11 C10 Te1 127.1(2) . . ?
C15 C10 Te1 109.1(2) . . ?
C14 C13 C12 117.1(3) . . ?
C14 C13 C24 122.9(3) . . ?
C12 C13 C24 119.9(3) . . ?
C14 C15 C10 116.6(3) . . ?
C14 C15 C28 115.7(2) . . ?
C10 C15 C28 127.7(3) . . ?
C13 C14 C15 123.7(3) . . ?
C13 C24 C25 112.6(3) . . ?
C13 C24 C27 109.0(3) . . ?
C25 C24 C27 108.5(3) . . ?
C13 C24 C26 109.0(3) . . ?
C25 C24 C26 108.1(3) . . ?
C27 C24 C26 109.7(3) . . ?
C12 C11 C10 116.4(3) . . ?
C12 C11 C20 115.7(2) . . ?
C10 C11 C20 127.9(3) . . ?
C30 C28 C31 111.4(3) . . ?
C30 C28 C29 105.0(3) . . ?
C31 C28 C29 105.1(3) . . ?
C30 C28 C15 111.9(3) . . ?
C31 C28 C15 112.5(3) . . ?
C29 C28 C15 110.4(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C10 2.178(3) . ?
Te1 Cl3 2.3296(9) . ?
Te1 Cl2 2.4841(10) . ?
Te1 Cl1 2.5041(10) . ?
C20 C21 1.530(4) . ?
C20 C23 1.542(4) . ?
C20 C22 1.551(4) . ?
C20 C11 1.552(4) . ?
C12 C13 1.395(4) . ?
C12 C11 1.397(4) . ?
C30 C28 1.534(5) . ?
C10 C11 1.426(4) . ?
C10 C15 1.431(4) . ?
C13 C14 1.387(4) . ?
C13 C24 1.530(4) . ?
C15 C14 1.400(4) . ?
C15 C28 1.569(4) . ?
C24 C25 1.533(5) . ?
C24 C27 1.535(5) . ?
C24 C26 1.539(5) . ?
C29 C28 1.549(5) . ?
C28 C31 1.534(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155880
