#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/72/4307276.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_4307276
loop_
_publ_author_name
'Teresita Munguia'
'Marcela López-Cardoso'
'Francisco Cervantes-Lee'
'Keith H. Pannell'
_publ_section_title
;
Intramolecular Chalcogen-Tin Interactions in (o-MeE-C6H4)CH2SnPh3-nCln (E
= S, O; n= 0, 1, 2), Characterized by X-ray Diffraction and 119Sn Solution
and Solid-State NMR
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1305
_journal_page_last               1314
_journal_paper_doi               10.1021/ic061811s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C26 H24 S Sn'
_chemical_formula_weight         487.20
_chemical_name_systematic
; 
 (2-thiomethylbenzyl)triphenyltin 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.743(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.066(4)
_cell_length_b                   14.766(3)
_cell_length_c                   7.9109(17)
_cell_measurement_reflns_used    2364
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.573
_cell_measurement_theta_min      2.759
_cell_volume                     2201.3(8)
_computing_cell_refinement       'Bruker SMART V5.625, 2001'
_computing_data_collection       'Bruker SMART V5.625, 2001'
_computing_data_reduction        'Bruker SAINT V5.622, 2001'
_computing_molecular_graphics    'Bruker SHELXTL V6.10, 2000'
_computing_publication_material  'Bruker SHELXTL V6.10, 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13692
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.7861
_exptl_absorpt_correction_type   'Bruker SADABS V2.05'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.1221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                3806
_reflns_number_total             5116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061811ssi20060922_123928_3.cif
_cod_data_source_block           72tml1m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4307276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Sn Sn 0.214225(14) 0.464457(18) 0.21991(4) 0.03299(11) Uani 1 1 d . . .
S S 0.34728(7) 0.44067(10) 0.65569(17) 0.0554(4) Uani 1 1 d . . .
C1 C 0.2714(2) 0.3483(3) 0.3389(6) 0.0426(11) Uani 1 1 d . . .
H1A H 0.2583 0.3404 0.4544 0.051 Uiso 1 1 calc R . .
H1B H 0.2551 0.2938 0.2714 0.051 Uiso 1 1 calc R . .
C2 C 0.3506(2) 0.3528(3) 0.3559(6) 0.0331(9) Uani 1 1 d . . .
C3 C 0.3914(2) 0.3920(3) 0.4988(5) 0.0335(9) Uani 1 1 d . . .
C4 C 0.4651(2) 0.3952(3) 0.5071(6) 0.0379(10) Uani 1 1 d . . .
H4 H 0.4933 0.4223 0.6033 0.045 Uiso 1 1 calc R . .
C5 C 0.4974(2) 0.3596(3) 0.3775(6) 0.0443(12) Uani 1 1 d . . .
H5 H 0.5475 0.3623 0.3849 0.053 Uiso 1 1 calc R . .
C6 C 0.4577(2) 0.3205(3) 0.2386(6) 0.0463(12) Uani 1 1 d . . .
H6 H 0.4801 0.2960 0.1495 0.056 Uiso 1 1 calc R . .
C7 C 0.3850(2) 0.3167(3) 0.2280(6) 0.0417(11) Uani 1 1 d . . .
H7 H 0.3577 0.2888 0.1314 0.050 Uiso 1 1 calc R . .
C8 C 0.4158(3) 0.4506(4) 0.8368(7) 0.0596(14) Uani 1 1 d . . .
H8A H 0.4400 0.3922 0.8582 0.089 Uiso 1 1 calc R . .
H8B H 0.3948 0.4682 0.9375 0.089 Uiso 1 1 calc R . .
H8C H 0.4501 0.4967 0.8137 0.089 Uiso 1 1 calc R . .
C9 C 0.1633(2) 0.5425(3) 0.3932(6) 0.0367(10) Uani 1 1 d . . .
C10 C 0.1766(2) 0.6355(3) 0.4119(6) 0.0448(11) Uani 1 1 d . . .
H10 H 0.2080 0.6641 0.3462 0.054 Uiso 1 1 calc R . .
C11 C 0.1441(3) 0.6856(4) 0.5256(7) 0.0570(14) Uani 1 1 d . . .
H11 H 0.1532 0.7488 0.5371 0.068 Uiso 1 1 calc R . .
C12 C 0.0989(3) 0.6451(4) 0.6217(7) 0.0638(16) Uani 1 1 d . . .
H12 H 0.0772 0.6801 0.7002 0.077 Uiso 1 1 calc R . .
C13 C 0.0850(3) 0.5539(4) 0.6048(7) 0.0595(15) Uani 1 1 d . . .
H13 H 0.0535 0.5260 0.6713 0.071 Uiso 1 1 calc R . .
C14 C 0.1166(2) 0.5032(4) 0.4916(6) 0.0466(12) Uani 1 1 d . . .
H14 H 0.1065 0.4403 0.4802 0.056 Uiso 1 1 calc R . .
C15 C 0.1373(2) 0.4071(3) 0.0259(6) 0.0341(10) Uani 1 1 d . . .
C16 C 0.0653(2) 0.4097(3) 0.0315(6) 0.0429(11) Uani 1 1 d . . .
H16 H 0.0484 0.4416 0.1215 0.052 Uiso 1 1 calc R . .
C17 C 0.0171(3) 0.3665(3) -0.0918(8) 0.0581(15) Uani 1 1 d . . .
H17 H -0.0322 0.3697 -0.0865 0.070 Uiso 1 1 calc R . .
C18 C 0.0407(3) 0.3195(4) -0.2206(8) 0.0604(15) Uani 1 1 d . . .
H18 H 0.0076 0.2900 -0.3046 0.072 Uiso 1 1 calc R . .
C19 C 0.1126(3) 0.3146(3) -0.2298(7) 0.0554(14) Uani 1 1 d . . .
H19 H 0.1289 0.2815 -0.3191 0.067 Uiso 1 1 calc R . .
C20 C 0.1600(2) 0.3582(3) -0.1081(6) 0.0454(12) Uani 1 1 d . . .
H20 H 0.2093 0.3551 -0.1149 0.054 Uiso 1 1 calc R . .
C21 C 0.2809(2) 0.5546(3) 0.1052(6) 0.0331(9) Uani 1 1 d . . .
C22 C 0.2603(2) 0.5865(3) -0.0601(6) 0.0417(11) Uani 1 1 d . . .
H22 H 0.2176 0.5646 -0.1247 0.050 Uiso 1 1 calc R . .
C23 C 0.3006(2) 0.6494(3) -0.1331(6) 0.0476(12) Uani 1 1 d . . .
H23 H 0.2854 0.6704 -0.2462 0.057 Uiso 1 1 calc R . .
C24 C 0.3623(2) 0.6811(3) -0.0413(6) 0.0463(12) Uani 1 1 d . . .
H24 H 0.3898 0.7247 -0.0905 0.056 Uiso 1 1 calc R . .
C25 C 0.3844(2) 0.6503(3) 0.1208(6) 0.0415(11) Uani 1 1 d . . .
H25 H 0.4275 0.6725 0.1834 0.050 Uiso 1 1 calc R . .
C26 C 0.3447(2) 0.5870(3) 0.1953(6) 0.0370(10) Uani 1 1 d . . .
H26 H 0.3610 0.5657 0.3078 0.044 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
C15 Sn C9 110.28(16) . . ?
C15 Sn C21 109.31(16) . . ?
C9 Sn C21 107.17(16) . . ?
C15 Sn C1 104.11(15) . . ?
C9 Sn C1 113.33(18) . . ?
C21 Sn C1 112.62(16) . . ?
C3 S C8 103.3(2) . . ?
C2 C1 Sn 116.0(3) . . ?
C7 C2 C3 118.7(4) . . ?
C7 C2 C1 119.9(4) . . ?
C3 C2 C1 121.4(4) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 S 122.6(3) . . ?
C2 C3 S 118.3(3) . . ?
C5 C4 C3 120.7(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C7 119.8(4) . . ?
C6 C7 C2 121.4(4) . . ?
C14 C9 C10 118.0(4) . . ?
C14 C9 Sn 121.7(3) . . ?
C10 C9 Sn 120.3(3) . . ?
C11 C10 C9 120.2(5) . . ?
C12 C11 C10 120.6(5) . . ?
C13 C12 C11 120.1(5) . . ?
C12 C13 C14 119.9(5) . . ?
C13 C14 C9 121.2(5) . . ?
C16 C15 C20 117.4(4) . . ?
C16 C15 Sn 123.0(3) . . ?
C20 C15 Sn 119.4(3) . . ?
C15 C16 C17 121.3(5) . . ?
C18 C17 C16 120.0(5) . . ?
C17 C18 C19 120.4(5) . . ?
C20 C19 C18 119.3(5) . . ?
C19 C20 C15 121.5(4) . . ?
C22 C21 C26 117.6(4) . . ?
C22 C21 Sn 120.6(3) . . ?
C26 C21 Sn 121.7(3) . . ?
C23 C22 C21 121.6(4) . . ?
C24 C23 C22 119.6(5) . . ?
C23 C24 C25 120.2(4) . . ?
C24 C25 C26 120.8(4) . . ?
C25 C26 C21 120.1(4) . . ?
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
Sn C15 2.131(4) . ?
Sn C9 2.134(4) . ?
Sn C21 2.136(4) . ?
Sn C1 2.168(4) . ?
S C3 1.756(4) . ?
S C8 1.792(5) . ?
C1 C2 1.496(6) . ?
C2 C7 1.393(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.398(5) . ?
C4 C5 1.378(6) . ?
C5 C6 1.364(7) . ?
C6 C7 1.377(6) . ?
C9 C14 1.394(6) . ?
C9 C10 1.400(6) . ?
C10 C11 1.382(7) . ?
C11 C12 1.370(8) . ?
C12 C13 1.376(8) . ?
C13 C14 1.375(7) . ?
C15 C16 1.380(6) . ?
C15 C20 1.404(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.364(8) . ?
C18 C19 1.385(7) . ?
C19 C20 1.377(6) . ?
C21 C22 1.389(6) . ?
C21 C26 1.398(6) . ?
C22 C23 1.386(6) . ?
C23 C24 1.368(6) . ?
C24 C25 1.366(6) . ?
C25 C26 1.390(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660838
