#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/72/4307274.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_4307274
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            'C20 H19 Cl O Sn'
_chemical_formula_weight         429.49
_chemical_name_systematic
; 
 (2-methoxybenzyl)diphenyltinchloride 
;
_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                 109.885(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4114(13)
_cell_length_b                   26.655(4)
_cell_length_c                   8.7420(13)
_cell_measurement_reflns_used    6340
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.117
_cell_measurement_theta_min      2.593
_cell_volume                     1843.1(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19465
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.5654
_exptl_absorpt_correction_T_min  0.3208
_exptl_absorpt_correction_type   'Bruker SADABS V2.05'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0406
_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)+(0.0187P)²+2.1789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                3943
_reflns_number_total             4296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061811ssi20060922_123928_1.cif
_cod_data_source_block           ml849m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4307274
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
Sn1 Sn 0.70386(3) 0.101596(8) 0.19753(3) 0.04174(8) Uani 1 1 d . . .
Cl1 Cl 0.45382(13) 0.09269(5) -0.03724(13) 0.0683(3) Uani 1 1 d . . .
O1 O 1.0064(3) 0.09137(10) 0.4521(3) 0.0570(7) Uani 1 1 d . . .
C1 C 0.7863(5) 0.02624(14) 0.2576(5) 0.0538(9) Uani 1 1 d . . .
H1A H 0.7654 0.0163 0.3558 0.065 Uiso 1 1 calc R . .
H1B H 0.7226 0.0040 0.1704 0.065 Uiso 1 1 calc R . .
C2 C 0.9707(5) 0.02155(14) 0.2835(5) 0.0514(9) Uani 1 1 d . . .
C3 C 1.0844(5) 0.05629(15) 0.3847(4) 0.0516(9) Uani 1 1 d . . .
C4 C 1.2545(5) 0.05533(19) 0.4059(6) 0.0701(13) Uani 1 1 d . . .
H4A H 1.3280 0.0787 0.4725 0.084 Uiso 1 1 calc R . .
C5 C 1.3137(6) 0.0188(2) 0.3262(7) 0.0870(18) Uani 1 1 d . . .
H5A H 1.4280 0.0178 0.3392 0.104 Uiso 1 1 calc R . .
C6 C 1.2060(7) -0.0156(2) 0.2288(7) 0.0864(16) Uani 1 1 d . . .
H6A H 1.2475 -0.0400 0.1765 0.104 Uiso 1 1 calc R . .
C7 C 1.0355(6) -0.01431(17) 0.2076(6) 0.0699(12) Uani 1 1 d . . .
H7A H 0.9635 -0.0380 0.1410 0.084 Uiso 1 1 calc R . .
C8 C 1.1087(7) 0.1304(2) 0.5475(7) 0.0923(17) Uani 1 1 d . . .
H8A H 1.0402 0.1520 0.5875 0.138 Uiso 1 1 calc R . .
H8B H 1.1577 0.1495 0.4818 0.138 Uiso 1 1 calc R . .
H8C H 1.1969 0.1160 0.6377 0.138 Uiso 1 1 calc R . .
C9 C 0.6070(4) 0.14061(13) 0.3595(4) 0.0438(7) Uani 1 1 d . . .
C10 C 0.4846(5) 0.17723(16) 0.3018(6) 0.0620(10) Uani 1 1 d . . .
H10A H 0.4399 0.1837 0.1908 0.074 Uiso 1 1 calc R . .
C11 C 0.4283(7) 0.20433(19) 0.4093(7) 0.0809(15) Uani 1 1 d . . .
H11A H 0.3469 0.2292 0.3701 0.097 Uiso 1 1 calc R . .
C12 C 0.4924(7) 0.1945(2) 0.5728(7) 0.0815(15) Uani 1 1 d . . .
H12A H 0.4542 0.2126 0.6443 0.098 Uiso 1 1 calc R . .
C13 C 0.6127(7) 0.1579(2) 0.6315(6) 0.0776(14) Uani 1 1 d . . .
H13A H 0.6560 0.1512 0.7424 0.093 Uiso 1 1 calc R . .
C14 C 0.6690(5) 0.13120(17) 0.5243(5) 0.0598(10) Uani 1 1 d . . .
H14A H 0.7504 0.1064 0.5642 0.072 Uiso 1 1 calc R . .
C15 C 0.8473(4) 0.15011(12) 0.0995(4) 0.0402(7) Uani 1 1 d . . .
C16 C 0.7995(5) 0.20028(15) 0.0772(5) 0.0599(10) Uani 1 1 d . . .
H16A H 0.7121 0.2118 0.1105 0.072 Uiso 1 1 calc R . .
C17 C 0.8801(6) 0.23315(17) 0.0062(6) 0.0756(13) Uani 1 1 d . . .
H17A H 0.8464 0.2666 -0.0086 0.091 Uiso 1 1 calc R . .
C18 C 1.0099(6) 0.21674(19) -0.0428(6) 0.0740(13) Uani 1 1 d . . .
H18A H 1.0638 0.2388 -0.0916 0.089 Uiso 1 1 calc R . .
C19 C 1.0594(5) 0.1674(2) -0.0193(5) 0.0693(12) Uani 1 1 d . . .
H19A H 1.1480 0.1561 -0.0512 0.083 Uiso 1 1 calc R . .
C20 C 0.9788(5) 0.13469(16) 0.0511(5) 0.0560(9) Uani 1 1 d . . .
H20A H 1.0139 0.1014 0.0664 0.067 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'
Sn Sn -0.6537 1.4246 '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'
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
C9 Sn1 C1 117.53(15) . . ?
C9 Sn1 C15 111.54(13) . . ?
C1 Sn1 C15 119.23(14) . . ?
C9 Sn1 Cl1 101.23(10) . . ?
C1 Sn1 Cl1 103.57(11) . . ?
C15 Sn1 Cl1 99.61(9) . . ?
C3 O1 C8 117.6(3) . . ?
C2 C1 Sn1 110.5(2) . . ?
C7 C2 C3 117.7(4) . . ?
C7 C2 C1 123.1(4) . . ?
C3 C2 C1 119.2(4) . . ?
C4 C3 O1 125.1(4) . . ?
C4 C3 C2 121.6(4) . . ?
O1 C3 C2 113.2(3) . . ?
C3 C4 C5 118.7(5) . . ?
C6 C5 C4 120.7(5) . . ?
C5 C6 C7 120.3(5) . . ?
C2 C7 C6 121.0(5) . . ?
C14 C9 C10 118.7(4) . . ?
C14 C9 Sn1 120.8(3) . . ?
C10 C9 Sn1 120.5(3) . . ?
C9 C10 C11 120.2(4) . . ?
C12 C11 C10 120.1(5) . . ?
C11 C12 C13 120.3(4) . . ?
C12 C13 C14 119.4(5) . . ?
C9 C14 C13 121.3(4) . . ?
C20 C15 C16 118.0(3) . . ?
C20 C15 Sn1 124.5(3) . . ?
C16 C15 Sn1 117.5(3) . . ?
C17 C16 C15 120.8(4) . . ?
C18 C17 C16 120.2(4) . . ?
C19 C18 C17 119.4(4) . . ?
C20 C19 C18 120.3(4) . . ?
C19 C20 C15 121.3(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
Sn1 C9 2.130(3) . ?
Sn1 C1 2.132(4) . ?
Sn1 C15 2.137(3) . ?
Sn1 Cl1 2.3991(10) . ?
O1 C3 1.384(5) . ?
O1 C8 1.425(5) . ?
C1 C2 1.495(5) . ?
C2 C7 1.377(6) . ?
C2 C3 1.407(5) . ?
C3 C4 1.379(5) . ?
C4 C5 1.384(7) . ?
C5 C6 1.365(8) . ?
C6 C7 1.382(7) . ?
C9 C14 1.378(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.390(6) . ?
C11 C12 1.371(7) . ?
C12 C13 1.372(8) . ?
C13 C14 1.383(6) . ?
C15 C20 1.375(5) . ?
C15 C16 1.391(5) . ?
C16 C17 1.378(6) . ?
C17 C18 1.373(7) . ?
C18 C19 1.373(7) . ?
C19 C20 1.372(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660836
