#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/46/4314661.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_4314661
loop_
_publ_author_name
'Diana Gabriela Vargas-Pineda'
'Tanya Guardado'
'Francisco Cervantes-Lee'
'Alejandro J. Metta-Magana'
'Keith H. Pannell'
_publ_contact_author_address
;Department of Chemistry, University of Texas at El Paso, 
El Paso, Texas, 79968-0513
;
_publ_contact_author_email       pannel@utep.edu
_publ_contact_author_name        'Keith H. Pannell'
_publ_section_title
;
 Intramolecular Chalcogen-Tin Interactions in [(o-MeEC6H4)CH2]2SnPh2-nCln
 (E = S, O, CH2; n= 0, 1, 2) and Intermolecular Chlorine-Tin Interactions
 in the meta- and para-Methoxy Isomers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              960
_journal_page_last               968
_journal_paper_doi               10.1021/ic901800c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C16 H18 Cl2 O2 Sn'
_chemical_formula_sum            'C16 H18 Cl2 O2 Sn'
_chemical_formula_weight         431.89
_chemical_name_systematic
; 
Bis-(o-methoxybenzyl)-dichloro-tin
;
_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
_cell_angle_alpha                89.699(2)
_cell_angle_beta                 81.920(2)
_cell_angle_gamma                81.005(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4570(12)
_cell_length_b                   8.5940(14)
_cell_length_c                   14.043(2)
_cell_measurement_reflns_used    4296
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.825
_cell_measurement_theta_min      2.4
_cell_volume                     879.9(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Crystals (Betteridge, 2003)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  '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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8299
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blades
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0404
_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)+(0.1000P)²+0.0824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                2753
_reflns_number_total             3058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901800c_si_001_3.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        880.0(2)
_cod_database_code               4314661
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
Sn1 Sn 0.23473(4) 0.25495(4) 0.24068(2) 0.04333(18) Uani 1 1 d . . .
Cl1 Cl 0.1535(3) 0.4751(2) 0.14344(14) 0.0761(5) Uani 1 1 d . . .
Cl2 Cl -0.0671(2) 0.2407(2) 0.31661(13) 0.0675(4) Uani 1 1 d . . .
O1 O 0.5513(5) 0.2447(4) 0.1241(3) 0.0552(10) Uani 1 1 d . . .
O2 O 0.3317(6) 0.0425(5) 0.3755(3) 0.0570(10) Uani 1 1 d . . .
C1 C 0.2957(7) 0.0549(6) 0.1451(4) 0.0469(12) Uani 1 1 d . . .
H1A H 0.2257 -0.0257 0.1710 0.056 Uiso 1 1 calc R . .
H1B H 0.2579 0.0855 0.0835 0.056 Uiso 1 1 calc R . .
C2 C 0.4949(7) -0.0123(6) 0.1304(4) 0.0418(11) Uani 1 1 d . . .
C3 C 0.6254(7) 0.0868(6) 0.1186(4) 0.0431(11) Uani 1 1 d . . .
C4 C 0.8114(7) 0.0297(6) 0.1045(4) 0.0458(12) Uani 1 1 d . . .
H4 H 0.8963 0.0990 0.0967 0.055 Uiso 1 1 calc R . .
C5 C 0.8695(8) -0.1304(7) 0.1020(4) 0.0523(13) Uani 1 1 d . . .
H5 H 0.9943 -0.1696 0.0925 0.063 Uiso 1 1 calc R . .
C6 C 0.7454(8) -0.2312(7) 0.1133(5) 0.0566(15) Uani 1 1 d . . .
H6 H 0.7854 -0.3393 0.1115 0.068 Uiso 1 1 calc R . .
C7 C 0.5571(8) -0.1730(6) 0.1277(4) 0.0518(13) Uani 1 1 d . . .
H7 H 0.4730 -0.2430 0.1356 0.062 Uiso 1 1 calc R . .
C8 C 0.6635(9) 0.3608(7) 0.1030(7) 0.081(2) Uani 1 1 d . . .
H8A H 0.5897 0.4632 0.1110 0.122 Uiso 1 1 calc R . .
H8B H 0.7233 0.3470 0.0378 0.122 Uiso 1 1 calc R . .
H8C H 0.7541 0.3516 0.1458 0.122 Uiso 1 1 calc R . .
C9 C 0.3734(10) 0.3478(9) 0.3468(5) 0.0702(18) Uani 1 1 d . . .
H9A H 0.5046 0.3151 0.3306 0.084 Uiso 1 1 calc R . .
H9B H 0.3489 0.4620 0.3466 0.084 Uiso 1 1 calc R . .
C10 C 0.3106(8) 0.2908(7) 0.4452(4) 0.0578(14) Uani 1 1 d . . .
C11 C 0.2935(8) 0.1330(7) 0.4577(4) 0.0545(14) Uani 1 1 d . . .
C12 C 0.2411(9) 0.0772(8) 0.5475(4) 0.0640(16) Uani 1 1 d . . .
H12 H 0.2342 -0.0294 0.5553 0.077 Uiso 1 1 calc R . .
C13 C 0.1985(11) 0.1786(10) 0.6266(5) 0.086(2) Uani 1 1 d . . .
H13 H 0.1623 0.1412 0.6874 0.103 Uiso 1 1 calc R . .
C14 C 0.2106(12) 0.3354(11) 0.6137(5) 0.088(2) Uani 1 1 d . . .
H14 H 0.1820 0.4048 0.6662 0.105 Uiso 1 1 calc R . .
C15 C 0.2648(11) 0.3908(9) 0.5235(5) 0.077(2) Uani 1 1 d . . .
H15 H 0.2704 0.4976 0.5158 0.093 Uiso 1 1 calc R . .
C16 C 0.3050(10) -0.1183(7) 0.3835(5) 0.0720(18) Uani 1 1 d . . .
H16A H 0.3364 -0.1693 0.3214 0.108 Uiso 1 1 calc R . .
H16B H 0.1788 -0.1229 0.4073 0.108 Uiso 1 1 calc R . .
H16C H 0.3816 -0.1709 0.4271 0.108 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'
O O 0.0106 0.0060 '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'
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
C1 Sn1 C9 134.8(3) . . ?
C1 Sn1 Cl2 103.27(14) . . ?
C9 Sn1 Cl2 106.49(19) . . ?
C1 Sn1 Cl1 105.66(17) . . ?
C9 Sn1 Cl1 104.0(2) . . ?
Cl2 Sn1 Cl1 96.37(6) . . ?
C3 O1 C8 120.7(4) . . ?
C11 O2 C16 117.3(5) . . ?
C2 C1 Sn1 112.4(3) . . ?
C3 C2 C7 117.4(5) . . ?
C3 C2 C1 120.1(5) . . ?
C7 C2 C1 122.5(5) . . ?
O1 C3 C4 124.5(5) . . ?
O1 C3 C2 113.4(4) . . ?
C4 C3 C2 122.1(5) . . ?
C5 C4 C3 119.4(5) . . ?
C6 C5 C4 120.2(5) . . ?
C5 C6 C7 120.3(5) . . ?
C2 C7 C6 120.7(5) . . ?
C10 C9 Sn1 110.9(4) . . ?
C15 C10 C11 118.6(6) . . ?
C15 C10 C9 121.9(6) . . ?
C11 C10 C9 119.5(5) . . ?
O2 C11 C12 124.3(6) . . ?
O2 C11 C10 115.1(5) . . ?
C12 C11 C10 120.6(6) . . ?
C11 C12 C13 120.4(7) . . ?
C14 C13 C12 118.9(7) . . ?
C13 C14 C15 120.5(7) . . ?
C10 C15 C14 120.9(7) . . ?
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
Sn1 C1 2.138(5) . ?
Sn1 C9 2.151(7) . ?
Sn1 Cl2 2.3720(16) . ?
Sn1 Cl1 2.3789(16) . ?
O1 C3 1.381(6) . ?
O1 C8 1.404(7) . ?
O2 C11 1.366(7) . ?
O2 C16 1.429(7) . ?
C1 C2 1.493(7) . ?
C2 C3 1.382(7) . ?
C2 C7 1.386(7) . ?
C3 C4 1.384(7) . ?
C4 C5 1.375(7) . ?
C5 C6 1.357(8) . ?
C6 C7 1.401(8) . ?
C9 C10 1.502(8) . ?
C10 C15 1.370(9) . ?
C10 C11 1.389(8) . ?
C11 C12 1.375(8) . ?
C12 C13 1.384(10) . ?
C13 C14 1.374(11) . ?
C14 C15 1.379(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C9 Sn1 C1 C2 -18.6(6) ?
Cl2 Sn1 C1 C2 -148.7(4) ?
Cl1 Sn1 C1 C2 110.6(4) ?
Sn1 C1 C2 C3 -41.7(6) ?
Sn1 C1 C2 C7 138.3(5) ?
C8 O1 C3 C4 8.4(9) ?
C8 O1 C3 C2 -172.8(6) ?
C7 C2 C3 O1 -178.8(5) ?
C1 C2 C3 O1 1.3(7) ?
C7 C2 C3 C4 0.1(8) ?
C1 C2 C3 C4 -179.8(5) ?
O1 C3 C4 C5 178.8(5) ?
C2 C3 C4 C5 0.0(8) ?
C3 C4 C5 C6 0.0(8) ?
C4 C5 C6 C7 -0.1(9) ?
C3 C2 C7 C6 -0.2(8) ?
C1 C2 C7 C6 179.8(6) ?
C5 C6 C7 C2 0.2(9) ?
C1 Sn1 C9 C10 -94.3(6) ?
Cl2 Sn1 C9 C10 34.8(5) ?
Cl1 Sn1 C9 C10 135.9(5) ?
Sn1 C9 C10 C15 -133.6(6) ?
Sn1 C9 C10 C11 44.8(8) ?
C16 O2 C11 C12 3.7(9) ?
C16 O2 C11 C10 -176.1(5) ?
C15 C10 C11 O2 176.5(6) ?
C9 C10 C11 O2 -1.9(8) ?
C15 C10 C11 C12 -3.4(9) ?
C9 C10 C11 C12 178.2(6) ?
O2 C11 C12 C13 -177.6(6) ?
C10 C11 C12 C13 2.2(10) ?
C11 C12 C13 C14 -0.4(12) ?
C12 C13 C14 C15 -0.2(13) ?
C11 C10 C15 C14 2.8(11) ?
C9 C10 C15 C14 -178.8(7) ?
C13 C14 C15 C10 -1.1(13) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660956
