#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/80/4308016.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_4308016
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 Cl Te'
_chemical_formula_weight         408.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9188(12)
_cell_length_b                   15.599(3)
_cell_length_c                   20.123(4)
_cell_measurement_temperature    173
_cell_volume                     1857.9(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23197
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empiric
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .07
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0324
_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)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                4718
_reflns_number_total             5691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062469msi20061226_121239.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_cell_volume        1857.9(7)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4308016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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 -0.01939(4) 0.302855(11) 0.834832(11) 0.02870(7) Uani 1 1 d . . .
C28 C -0.0079(6) 0.41718(18) 0.98270(14) 0.0256(6) Uani 1 1 d . . .
C20 C 0.0323(6) 0.47584(17) 0.72667(15) 0.0225(6) Uani 1 1 d . . .
C24 C 0.4579(6) 0.66215(17) 0.88935(16) 0.0248(7) Uani 1 1 d . . .
C10 C 0.0563(5) 0.43443(17) 0.85357(15) 0.0216(7) Uani 1 1 d . . .
C15 C 0.0921(5) 0.46122(18) 0.91998(16) 0.0207(6) Uani 1 1 d . . .
C12 C 0.2419(6) 0.56141(18) 0.81410(16) 0.0209(6) Uani 1 1 d . . .
H12 H 0.2854 0.5968 0.7792 0.025 Uiso 1 1 calc R . .
C11 C 0.1139(5) 0.48833(18) 0.79937(16) 0.0201(6) Uani 1 1 d . . .
C13 C 0.3068(5) 0.58364(18) 0.87755(16) 0.0203(6) Uani 1 1 d . . .
C14 C 0.2194(6) 0.53593(17) 0.92965(17) 0.0220(6) Uani 1 1 d . . .
H14 H 0.2464 0.5543 0.9729 0.026 Uiso 1 1 calc R . .
Cl1 Cl 0.36875(16) 0.26230(6) 0.83043(6) 0.0422(2) Uani 1 1 d . . .
C31 C 0.0036(8) 0.4774(2) 1.04397(16) 0.0382(8) Uani 1 1 d . . .
H31A H -0.0758 0.5297 1.0344 0.057 Uiso 1 1 calc R . .
H31B H 0.1586 0.4902 1.0539 0.057 Uiso 1 1 calc R . .
H31C H -0.0649 0.4497 1.0815 0.057 Uiso 1 1 calc R . .
C21 C 0.0589(7) 0.5597(2) 0.68653(17) 0.0352(9) Uani 1 1 d . . .
H21A H -0.0233 0.6048 0.7081 0.053 Uiso 1 1 calc R . .
H21B H 0.0005 0.5515 0.6425 0.053 Uiso 1 1 calc R . .
H21C H 0.2159 0.5748 0.6841 0.053 Uiso 1 1 calc R . .
C27 C 0.5262(8) 0.6716(2) 0.96216(18) 0.0398(9) Uani 1 1 d . . .
H27A H 0.6201 0.7214 0.9672 0.060 Uiso 1 1 calc R . .
H27B H 0.6083 0.6216 0.9760 0.060 Uiso 1 1 calc R . .
H27C H 0.3932 0.6778 0.9890 0.060 Uiso 1 1 calc R . .
C23 C 0.1669(6) 0.4067(2) 0.68890(18) 0.0297(8) Uani 1 1 d . . .
H23A H 0.1098 0.4018 0.6444 0.045 Uiso 1 1 calc R . .
H23B H 0.1511 0.3526 0.7112 0.045 Uiso 1 1 calc R . .
H23C H 0.3235 0.4225 0.6875 0.045 Uiso 1 1 calc R . .
C29 C -0.2584(6) 0.3974(2) 0.97318(19) 0.0325(8) Uani 1 1 d . . .
H29A H -0.3369 0.4488 0.9609 0.049 Uiso 1 1 calc R . .
H29B H -0.3200 0.3755 1.0139 0.049 Uiso 1 1 calc R . .
H29C H -0.2759 0.3553 0.9387 0.049 Uiso 1 1 calc R . .
C30 C 0.1251(7) 0.3362(2) 1.0026(2) 0.0361(9) Uani 1 1 d . . .
H30A H 0.2819 0.3504 1.0080 0.054 Uiso 1 1 calc R . .
H30B H 0.1097 0.2936 0.9685 0.054 Uiso 1 1 calc R . .
H30C H 0.0667 0.3142 1.0437 0.054 Uiso 1 1 calc R . .
C26 C 0.3277(7) 0.7438(2) 0.8689(2) 0.0365(9) Uani 1 1 d . . .
H26A H 0.4212 0.7932 0.8762 0.055 Uiso 1 1 calc R . .
H26B H 0.1927 0.7486 0.8951 0.055 Uiso 1 1 calc R . .
H26C H 0.2882 0.7403 0.8227 0.055 Uiso 1 1 calc R . .
C22 C -0.2217(6) 0.4553(2) 0.72434(19) 0.0299(8) Uani 1 1 d . . .
H22A H -0.3038 0.4986 0.7481 0.045 Uiso 1 1 calc R . .
H22B H -0.2484 0.4005 0.7445 0.045 Uiso 1 1 calc R . .
H22C H -0.2715 0.4541 0.6789 0.045 Uiso 1 1 calc R . .
C25 C 0.6713(6) 0.6543(2) 0.8478(2) 0.0377(9) Uani 1 1 d . . .
H25A H 0.7656 0.7035 0.8553 0.057 Uiso 1 1 calc R . .
H25B H 0.6316 0.6513 0.8016 0.057 Uiso 1 1 calc R . .
H25C H 0.7515 0.6034 0.8603 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 Cl1 93.40(9) . . ?
C29 C28 C30 111.3(3) . . ?
C29 C28 C31 105.4(3) . . ?
C30 C28 C31 105.5(3) . . ?
C29 C28 C15 110.9(3) . . ?
C30 C28 C15 112.2(3) . . ?
C31 C28 C15 111.1(3) . . ?
C22 C20 C23 110.2(3) . . ?
C22 C20 C21 105.1(3) . . ?
C23 C20 C21 106.4(3) . . ?
C22 C20 C11 111.0(3) . . ?
C23 C20 C11 113.1(3) . . ?
C21 C20 C11 110.8(2) . . ?
C25 C24 C27 108.4(3) . . ?
C25 C24 C13 109.6(3) . . ?
C27 C24 C13 112.3(3) . . ?
C25 C24 C26 109.5(3) . . ?
C27 C24 C26 107.9(3) . . ?
C13 C24 C26 109.0(3) . . ?
C15 C10 C11 121.0(3) . . ?
C15 C10 Te1 118.8(2) . . ?
C11 C10 Te1 119.0(2) . . ?
C14 C15 C10 117.2(3) . . ?
C14 C15 C28 117.4(3) . . ?
C10 C15 C28 125.4(3) . . ?
C13 C12 C11 123.5(3) . . ?
C12 C11 C10 116.7(3) . . ?
C12 C11 C20 118.0(3) . . ?
C10 C11 C20 125.1(3) . . ?
C12 C13 C14 117.5(3) . . ?
C12 C13 C24 120.4(3) . . ?
C14 C13 C24 121.9(3) . . ?
C13 C14 C15 122.9(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 2.134(3) . ?
Te1 Cl1 2.3845(11) . ?
C28 C29 1.527(5) . ?
C28 C30 1.541(4) . ?
C28 C31 1.552(4) . ?
C28 C15 1.554(4) . ?
C20 C22 1.538(5) . ?
C20 C23 1.541(4) . ?
C20 C21 1.545(4) . ?
C20 C11 1.553(4) . ?
C24 C25 1.519(5) . ?
C24 C27 1.527(5) . ?
C24 C13 1.535(4) . ?
C24 C26 1.544(4) . ?
C10 C15 1.416(4) . ?
C10 C11 1.419(4) . ?
C15 C14 1.401(4) . ?
C12 C13 1.378(5) . ?
C12 C11 1.401(4) . ?
C13 C14 1.386(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155883
