#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:32:15 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178786 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/40/4104021.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_4104021
loop_
_publ_author_name
'Viljami Pore'
'Timo Hatanpää'
'Mikko Ritala'
'Markku Leskelä'
_publ_contact_author
;
  T. Hatanpää
;
_publ_contact_author_email       timo.hatanpaa@helsinki.fi
_publ_contact_author_fax         '+358 9 19150198'
_publ_contact_author_phone       '+358 9 19150457'
_publ_section_title
;
 Atomic Layer Deposition of Metal Tellurides and Selenides Using
 Alkylsilyl Compounds of Tellurium and Selenium
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3478
_journal_page_last               3480
_journal_paper_doi               10.1021/ja8090388
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C12 H30 Si2 Te'
_chemical_formula_sum            'C12 H30 Si2 Te'
_chemical_formula_weight         358.14
_chemical_melting_point          317
_chemical_name_common            Bis(2-methylpropyldimethylsilyl)telluride
_chemical_name_systematic
; 
 Bis(2-methylpropyldimethylsilyl)telluride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 118.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.936(5)
_cell_length_b                   6.8126(14)
_cell_length_c                   12.455(3)
_cell_measurement_reflns_used    6966
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      5.09
_cell_volume                     1789.9(8)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6966
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  .80
_exptl_absorpt_correction_T_min  .65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+15.2593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                1828
_reflns_number_total             2018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8090388_si_002.cif
_cod_data_source_block           te
_cod_database_code               4104021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Te1 Te 0.5000 0.53900(7) 0.7500 0.02531(16) Uani 1 2 d S
Si1 Si 0.41799(6) 0.30553(19) 0.74723(12) 0.0197(3) Uani 1 1 d .
C1 C 0.4478(3) 0.1828(10) 0.8970(6) 0.0405(14) Uani 1 1 d .
H1A H 0.4148 0.0969 0.8962 0.061 Uiso 1 1 calc R
H1B H 0.4592 0.2821 0.9609 0.061 Uiso 1 1 calc R
H1C H 0.4854 0.1045 0.9133 0.061 Uiso 1 1 calc R
C2 C 0.3966(3) 0.1146(8) 0.6268(5) 0.0338(12) Uani 1 1 d .
H2A H 0.3605 0.0382 0.6202 0.051 Uiso 1 1 calc R
H2B H 0.4329 0.0272 0.6482 0.051 Uiso 1 1 calc R
H2C H 0.3853 0.1782 0.5485 0.051 Uiso 1 1 calc R
C3 C 0.3470(2) 0.4652(9) 0.7152(5) 0.0311(11) Uani 1 1 d .
C4 C 0.3180(3) 0.5495(12) 0.5871(7) 0.0532(18) Uani 1 1 d .
H4A H 0.2821 0.6342 0.5734 0.080 Uiso 1 1 calc R
H4B H 0.3032 0.4421 0.5277 0.080 Uiso 1 1 calc R
H4C H 0.3500 0.6266 0.5776 0.080 Uiso 1 1 calc R
C5 C 0.2973(3) 0.3385(10) 0.7278(8) 0.0493(17) Uani 1 1 d .
H5A H 0.2597 0.4182 0.7094 0.074 Uiso 1 1 calc R
H5B H 0.3152 0.2885 0.8114 0.074 Uiso 1 1 calc R
H5C H 0.2853 0.2280 0.6709 0.074 Uiso 1 1 calc R
C6 C 0.3667(3) 0.6343(10) 0.8077(7) 0.0474(17) Uani 1 1 d .
H6A H 0.3293 0.7130 0.7920 0.071 Uiso 1 1 calc R
H6B H 0.3979 0.7172 0.7997 0.071 Uiso 1 1 calc R
H6C H 0.3853 0.5804 0.8904 0.071 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.0229(2) 0.0164(2) 0.0407(3) 0.000 0.0184(2) 0.000
Si1 0.0203(6) 0.0165(6) 0.0217(6) 0.0032(5) 0.0094(5) 0.0004(5)
C1 0.043(3) 0.043(4) 0.034(3) 0.016(3) 0.017(3) 0.001(3)
C2 0.042(3) 0.021(3) 0.041(3) -0.006(2) 0.022(3) -0.009(2)
C3 0.020(2) 0.028(3) 0.045(3) -0.002(3) 0.015(2) -0.002(2)
C4 0.030(3) 0.048(4) 0.062(4) 0.016(4) 0.006(3) 0.012(3)
C5 0.031(3) 0.042(4) 0.083(5) -0.009(4) 0.033(3) -0.008(3)
C6 0.038(3) 0.037(4) 0.080(5) -0.016(3) 0.039(4) 0.000(3)
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'
Si Si 0.0817 0.0704 '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_3
Si1 Te1 Si1 101.51(6) 2_656
C1 Si1 C2 108.9(3) .
C1 Si1 C3 110.6(3) .
C2 Si1 C3 110.7(3) .
C1 Si1 Te1 110.2(2) .
C2 Si1 Te1 111.56(18) .
C3 Si1 Te1 104.85(18) .
C4 C3 C6 109.3(6) .
C4 C3 C5 109.2(5) .
C6 C3 C5 108.7(5) .
C4 C3 Si1 110.9(4) .
C6 C3 Si1 110.2(4) .
C5 C3 Si1 108.4(4) .
Si1 C2 H2A 109.5 .
Si1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
Si1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
Si1 C1 H1A 109.5 .
Si1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
Si1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
C3 C6 H6A 109.5 .
C3 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C3 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C3 C5 H5A 109.5 .
C3 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C3 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Si1 2.5141(13) .
Te1 Si1 2.5141(13) 2_656
Si1 C1 1.852(6) .
Si1 C2 1.865(6) .
Si1 C3 1.895(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.520(9) .
C3 C6 1.537(8) .
C3 C5 1.537(8) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
