#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/06/2220600.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220600
loop_
_publ_author_name
'Yang, Minglei'
'Yin, Handong'
'Wen, Liyuan'
'Li, Wenkuan'
'Wang, Daqi'
_publ_section_title
;
 catena-Poly[[trimethyltin(IV)]-μ-2-(3-thienyl)acetato]
;
_journal_coeditor_code           PV2123
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m35
_journal_paper_doi               10.1107/S1600536808040762
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C H3)3 (C6 H5 O2 S)]'
_chemical_formula_moiety         'C9 H14 O2 S Sn'
_chemical_formula_sum            'C9 H14 O2 S Sn'
_chemical_formula_weight         304.95
_chemical_name_systematic
;
catena-Poly[[trimethyltin(IV)]-μ-2-(3-thienyl)acetato]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.813(2)
_cell_angle_beta                 105.6060(10)
_cell_angle_gamma                105.0300(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0677(9)
_cell_length_b                   10.8390(10)
_cell_length_c                   13.2024(17)
_cell_measurement_reflns_used    2369
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.043
_cell_measurement_theta_min      2.456
_cell_volume                     1226.0(2)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6334
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  0.4148
_exptl_absorpt_correction_T_min  0.3741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.941
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+2.6141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                2865
_reflns_number_total             4227
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pv2123.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220600
_cod_database_fobs_code          2220600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.00471(6) 0.03382(5) 0.21785(4) 0.0461(2) Uani d U 1 . .
Sn Sn2 -0.41279(6) 0.16957(6) 0.33911(5) 0.0545(2) Uani d U 1 . .
O O1 -0.1169(7) 0.1535(7) 0.3189(5) 0.0680(15) Uani d U 1 . .
O O2 -0.1760(6) 0.2957(6) 0.4423(5) 0.0676(14) Uani d U 1 . .
O O3 0.0962(6) -0.0894(6) 0.1133(5) 0.0606(13) Uani d U 1 . .
O O4 0.3251(7) 0.0451(7) 0.2369(6) 0.0690(15) Uani d U 1 . .
S S1 0.2843(5) 0.3983(5) 0.8011(4) 0.1006(13) Uani d PDU 0.799(9) A 1
S S2 0.3209(8) -0.4916(6) 0.1179(6) 0.119(2) Uani d PDU 0.618(7) B 1
C C6' 0.247(7) 0.323(7) 0.756(4) 0.1006(13) Uani d PDU 0.201(9) A 2
H H6' 0.2871 0.2683 0.7866 0.121 Uiso calc PR 0.201(9) A 2
C C12' 0.385(3) -0.442(4) 0.161(3) 0.100(3) Uani d PDU 0.382(7) B 2
H H12' 0.4562 -0.4806 0.1770 0.120 Uiso calc PR 0.382(7) B 2
C C1 -0.0805(10) 0.2573(10) 0.4090(8) 0.0614(17) Uani d U 1 . .
C C2 0.0805(10) 0.3498(10) 0.4811(8) 0.0670(18) Uani d U 1 . .
H H2A 0.1420 0.3084 0.4483 0.080 Uiso calc R 1 . .
H H2B 0.0979 0.4395 0.4758 0.080 Uiso calc R 1 . .
C C3 0.2552(11) 0.3558(12) 0.6612(8) 0.088(2) Uani d DU 1 . .
H H3 0.3158 0.3241 0.6265 0.106 Uiso calc R 1 A 1
C C4 0.1300(10) 0.3741(10) 0.6046(8) 0.0668(18) Uani d DU 1 A .
C C5 0.0582(11) 0.4211(11) 0.6774(7) 0.083(2) Uani d DU 1 . .
H H5 -0.0335 0.4284 0.6505 0.100 Uiso calc R 1 A 1
C C6 0.1366(18) 0.4563(19) 0.7945(10) 0.092(2) Uani d PDU 0.799(9) A 1
H H6 0.1142 0.5015 0.8562 0.111 Uiso calc PR 0.799(9) A 1
S S1' 0.142(2) 0.4122(19) 0.7986(12) 0.092(2) Uani d PDU 0.201(9) A 2
C C7 0.2353(10) -0.0589(9) 0.1473(8) 0.0613(17) Uani d U 1 . .
C C8 0.2889(11) -0.1548(10) 0.0747(9) 0.0717(19) Uani d U 1 . .
H H8A 0.2320 -0.1808 -0.0057 0.086 Uiso calc R 1 . .
H H8B 0.3922 -0.1054 0.0902 0.086 Uiso calc R 1 . .
C C9 0.3697(14) -0.3484(11) 0.0930(10) 0.097(2) Uani d DU 1 . .
H H9 0.4549 -0.3174 0.0784 0.117 Uiso calc R 1 B 1
C C10 0.2751(12) -0.2818(11) 0.0960(10) 0.0784(19) Uani d U 1 B .
C C11 0.141(2) -0.3678(19) 0.0865(18) 0.092(3) Uani d PU 0.618(7) B 1
H H11 0.0564 -0.3457 0.0747 0.111 Uiso calc PR 0.618(7) B 1
C C12 0.1449(17) -0.5016(18) 0.0973(18) 0.087(3) Uani d PDU 0.618(7) B 1
H H12 0.0672 -0.5738 0.0935 0.105 Uiso calc PR 0.618(7) B 1
C C11' 0.216(3) -0.312(2) 0.175(3) 0.085(3) Uani d PDU 0.382(7) B 2
H H11' 0.1699 -0.2589 0.2123 0.102 Uiso calc PR 0.382(7) B 2
S S2' 0.2352(12) -0.4508(9) 0.1964(10) 0.112(2) Uani d PDU 0.382(7) B 2
C C13 0.0846(11) -0.0140(10) 0.3604(8) 0.068(2) Uani d U 1 . .
H H13A 0.1823 0.0536 0.4104 0.102 Uiso calc R 1 . .
H H13B 0.0887 -0.1054 0.3341 0.102 Uiso calc R 1 . .
H H13C 0.0191 -0.0120 0.4015 0.102 Uiso calc R 1 . .
C C14 -0.2133(10) -0.0952(9) 0.0935(8) 0.066(2) Uani d U 1 . .
H H14A -0.2219 -0.1910 0.0666 0.098 Uiso calc R 1 . .
H H14B -0.2317 -0.0679 0.0300 0.098 Uiso calc R 1 . .
H H14C -0.2848 -0.0850 0.1279 0.098 Uiso calc R 1 . .
C C15 0.1068(11) 0.2206(9) 0.2013(8) 0.069(2) Uani d U 1 . .
H H15A 0.0632 0.2869 0.2275 0.104 Uiso calc R 1 . .
H H15B 0.0919 0.2003 0.1221 0.104 Uiso calc R 1 . .
H H15C 0.2113 0.2589 0.2468 0.104 Uiso calc R 1 . .
C C16 -0.4000(12) -0.0100(11) 0.3667(9) 0.082(3) Uani d U 1 . .
H H16A -0.3111 0.0163 0.4316 0.123 Uiso calc R 1 . .
H H16B -0.3980 -0.0755 0.2997 0.123 Uiso calc R 1 . .
H H16C -0.4851 -0.0521 0.3815 0.123 Uiso calc R 1 . .
C C17 -0.4101(11) 0.2078(11) 0.1919(8) 0.075(3) Uani d U 1 . .
H H17A -0.4097 0.1274 0.1355 0.113 Uiso calc R 1 . .
H H17B -0.3227 0.2871 0.2128 0.113 Uiso calc R 1 . .
H H17C -0.4969 0.2263 0.1605 0.113 Uiso calc R 1 . .
C C18 -0.4695(12) 0.3080(12) 0.4558(10) 0.099(4) Uani d U 1 . .
H H18A -0.5723 0.2659 0.4429 0.149 Uiso calc R 1 . .
H H18B -0.4530 0.3933 0.4445 0.149 Uiso calc R 1 . .
H H18C -0.4090 0.3278 0.5330 0.149 Uiso calc R 1 . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 Sn1 C15 . . 125.3(4) ?
C13 Sn1 C14 . . 118.1(4) ?
C15 Sn1 C14 . . 115.6(4) ?
C13 Sn1 O3 . . 94.8(3) ?
C15 Sn1 O3 . . 94.7(3) ?
C14 Sn1 O3 . . 89.8(3) ?
C13 Sn1 O1 . . 87.5(3) ?
C15 Sn1 O1 . . 87.8(3) ?
C14 Sn1 O1 . . 84.9(3) ?
O3 Sn1 O1 . . 174.7(2) ?
C17 Sn2 C18 . . 115.9(5) ?
C17 Sn2 C16 . . 126.4(4) ?
C18 Sn2 C16 . . 116.9(5) ?
C17 Sn2 O2 . . 95.0(3) ?
C18 Sn2 O2 . . 89.8(3) ?
C16 Sn2 O2 . . 94.0(3) ?
C17 Sn2 O4 . 1_455 86.8(3) ?
C18 Sn2 O4 . 1_455 85.8(3) ?
C16 Sn2 O4 . 1_455 88.2(3) ?
O2 Sn2 O4 . 1_455 175.6(2) ?
C1 O1 Sn1 . . 137.2(6) ?
C1 O2 Sn2 . . 118.4(6) ?
C7 O3 Sn1 . . 119.8(6) ?
C7 O4 Sn2 . 1_655 139.9(6) ?
C3 S1 C6 . . 94.4(6) ?
C9 S2 C12 . . 94.6(8) ?
C3 C6' S1' . . 100.4(16) ?
C3 C6' H6' . . 129.8 ?
S1' C6' H6' . . 129.8 ?
C9 C12' S2' . . 99.0(18) ?
C9 C12' H12' . . 130.5 ?
S2' C12' H12' . . 130.5 ?
O1 C1 O2 . . 122.2(8) ?
O1 C1 C2 . . 121.5(8) ?
O2 C1 C2 . . 116.2(8) ?
C4 C2 C1 . . 115.5(8) ?
C4 C2 H2A . . 108.4 ?
C1 C2 H2A . . 108.4 ?
C4 C2 H2B . . 108.4 ?
C1 C2 H2B . . 108.4 ?
H2A C2 H2B . . 107.5 ?
C4 C3 C6' . . 113(2) ?
C4 C3 S1 . . 111.4(8) ?
C4 C3 H3 . . 124.3 ?
C6' C3 H3 . . 116.6 ?
S1 C3 H3 . . 124.3 ?
C3 C4 C5 . . 112.4(9) ?
C3 C4 C2 . . 123.1(8) ?
C5 C4 C2 . . 124.5(8) ?
C4 C5 C6 . . 114.5(10) ?
C4 C5 S1' . . 105.5(10) ?
C4 C5 H5 . . 122.7 ?
C6 C5 H5 . . 122.7 ?
S1' C5 H5 . . 129.4 ?
C5 C6 S1 . . 106.5(9) ?
C5 C6 H6 . . 126.8 ?
S1 C6 H6 . . 126.8 ?
C5 S1' C6' . . 99.5(15) ?
O4 C7 O3 . . 122.5(8) ?
O4 C7 C8 . . 120.9(8) ?
O3 C7 C8 . . 116.5(8) ?
C10 C8 C7 . . 112.8(8) ?
C10 C8 H8A . . 109.0 ?
C7 C8 H8A . . 109.0 ?
C10 C8 H8B . . 109.0 ?
C7 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C12' . . 121.4(13) ?
C10 C9 S2 . . 113.8(10) ?
C10 C9 H9 . . 123.1 ?
C12' C9 H9 . . 111.0 ?
S2 C9 H9 . . 123.1 ?
C9 C10 C11 . . 110.8(12) ?
C9 C10 C11' . . 103.9(13) ?
C11 C10 C11' . . 45.4(13) ?
C9 C10 C8 . . 125.4(10) ?
C11 C10 C8 . . 121.2(12) ?
C11' C10 C8 . . 123.7(11) ?
C10 C11 C12 . . 113.3(16) ?
C10 C11 H11 . . 123.4 ?
C12 C11 H11 . . 123.3 ?
C11 C12 S2 . . 105.0(12) ?
C11 C12 H12 . . 127.5 ?
S2 C12 H12 . . 127.5 ?
C10 C11' S2' . . 113.7(18) ?
C10 C11' H11' . . 123.2 ?
S2' C11' H11' . . 123.2 ?
C11' S2' C12' . . 95.9(18) ?
Sn1 C13 H13A . . 109.5 ?
Sn1 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
Sn1 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
Sn1 C14 H14A . . 109.5 ?
Sn1 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Sn1 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
Sn1 C15 H15A . . 109.5 ?
Sn1 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Sn1 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
Sn2 C16 H16A . . 109.5 ?
Sn2 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
Sn2 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
Sn2 C17 H17A . . 109.5 ?
Sn2 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
Sn2 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Sn2 C18 H18A . . 109.5 ?
Sn2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Sn2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 C13 . 2.111(8) ?
Sn1 C15 . 2.125(9) ?
Sn1 C14 . 2.129(8) ?
Sn1 O3 . 2.176(5) ?
Sn1 O1 . 2.368(6) ?
Sn2 C17 . 2.113(9) ?
Sn2 C18 . 2.110(9) ?
Sn2 C16 . 2.116(10) ?
Sn2 O2 . 2.198(6) ?
Sn2 O4 1_455 2.394(6) ?
O1 C1 . 1.243(10) ?
O2 C1 . 1.271(10) ?
O3 C7 . 1.266(10) ?
O4 C7 . 1.252(11) ?
O4 Sn2 1_655 2.394(6) ?
S1 C3 . 1.682(10) ?
S1 C6 . 1.751(14) ?
S2 C9 . 1.662(11) ?
S2 C12 . 1.688(13) ?
C6' C3 . 1.420(10) ?
C6' S1' . 1.690(17) ?
C6' H6' . 0.9300 ?
C12' C9 . 1.55(4) ?
C12' S2' . 1.688(16) ?
C12' H12' . 0.9300 ?
C1 C2 . 1.511(12) ?
C2 C4 . 1.487(12) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.378(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.403(8) ?
C5 C6 . 1.409(9) ?
C5 S1' . 1.642(14) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.499(12) ?
C8 C10 . 1.467(13) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.337(14) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.38(2) ?
C10 C11' . 1.42(3) ?
C11 C12 . 1.51(2) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C11' S2' . 1.662(15) ?
C11' H11' . 0.9300 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
