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###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[[tri-n-butyltin(IV)]-μ-2-thiopheneacetato]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H32 O2 S Sn'
_chemical_formula_sum     'C18 H32 O2 S Sn'
_chemical_formula_iupac     '[Sn (C4 H9)3 (C6 H5 O2 S)]'
_chemical_formula_weight     431.19
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
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'
_cell_length_a     12.7657(15)
_cell_length_b     10.6970(13)
_cell_length_c     16.328(2)
_cell_angle_alpha     90.00
_cell_angle_beta     100.435(2)
_cell_angle_gamma     90.00
_cell_volume     2192.8(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2306
_cell_measurement_theta_min     2.30
_cell_measurement_theta_max     22.12
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.46
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.306
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     888
_exptl_absorpt_coefficient_mu     1.265
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.5938
_exptl_absorpt_correction_T_max     0.8630
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8428
_diffrn_reflns_av_R_equivalents     0.0424
_diffrn_reflns_av_sigmaI/netI     0.0666
_diffrn_reflns_theta_min     2.29
_diffrn_reflns_theta_max     25.01
_diffrn_reflns_theta_full     25.01
_diffrn_measured_fraction_theta_max     0.960
_diffrn_measured_fraction_theta_full     0.960
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     3715
_reflns_number_gt     2104
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1159
_refine_ls_R_factor_gt     0.0595
_refine_ls_wR_factor_gt     0.1467
_refine_ls_wR_factor_ref     0.1965
_refine_ls_goodness_of_fit_ref     1.097
_refine_ls_restrained_S_all     1.162
_refine_ls_number_reflns     3715
_refine_ls_number_parameters     200
_refine_ls_number_restraints     483
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0800P)²+4.0018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.961
_refine_diff_density_min     -0.514
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SMART (Siemens, 1996)'
_computing_data_reduction     'SAINT (Siemens, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997a)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material     'SHELXTL (Sheldrick, 1997b)'
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 0.99480(5) 0.76650(6) 0.29167(4) 0.0663(3) Uani d . 1 . .
    O O1 0.9550(5) 0.9174(5) 0.3707(4) 0.0663(3) Uani d U 1 . .
    O O2 0.9708(5) 1.0734(6) 0.2834(5) 0.0845(19) Uani d U 1 . .
    S S1 0.7850(4) 0.9564(5) 0.4888(4) 0.1199(19) Uani d PDU 0.729(11) A 1
    C C4' 0.7695(14) 1.001(5) 0.494(2) 0.1199(19) Uani d PDU 0.271(11) A 2
    H H4' 0.8167 0.9802 0.5426 0.144 Uiso calc PR 0.271(11) A 2
    C C1 0.9465(8) 1.0331(9) 0.3486(8) 0.085(2) Uani d U 1 . .
    C C2 0.9043(8) 1.1152(9) 0.4098(7) 0.091(3) Uani d DU 1 A .
    H H2A 0.8984 1.2001 0.3886 0.109 Uiso calc R 1 . .
    H H2B 0.9548 1.1157 0.4619 0.109 Uiso calc R 1 . .
    C C3 0.7953(6) 1.0734(9) 0.4269(7) 0.096(3) Uani d DU 1 . .
    C C4 0.6941(9) 1.094(2) 0.3728(9) 0.120(3) Uani d PDU 0.729(11) A 1
    H H4 0.6844 1.1329 0.3210 0.144 Uiso calc PR 0.729(11) A 1
    S S1' 0.6898(9) 1.1447(13) 0.3827(10) 0.120(3) Uani d PDU 0.271(11) A 2
    C C5 0.6121(8) 1.0451(13) 0.4115(9) 0.141(4) Uani d DU 1 . .
    H H5 0.5398 1.0630 0.3972 0.169 Uiso calc R 1 A 1
    C C6 0.6597(8) 0.9649(12) 0.4754(9) 0.132(4) Uani d DU 1 A .
    H H6 0.6200 0.9197 0.5077 0.158 Uiso calc R 1 B 1
    C C7 0.9691(9) 0.6340(11) 0.3839(9) 0.111(3) Uani d DU 1 . .
    H H7A 1.0023 0.5550 0.3745 0.133 Uiso calc R 1 . .
    H H7B 1.0010 0.6640 0.4388 0.133 Uiso calc R 1 . .
    C C8 0.8496(10) 0.6152(15) 0.3792(10) 0.152(4) Uani d DU 1 . .
    H H8A 0.8180 0.6950 0.3891 0.182 Uiso calc R 1 . .
    H H8B 0.8186 0.5890 0.3231 0.182 Uiso calc R 1 . .
    C C9 0.8204(12) 0.5212(15) 0.4396(10) 0.174(6) Uani d DU 1 . .
    H H9A 0.8505 0.5469 0.4959 0.209 Uiso calc R 1 . .
    H H9B 0.8508 0.4407 0.4296 0.209 Uiso calc R 1 . .
    C C10 0.7012(12) 0.5082(19) 0.4313(12) 0.219(9) Uani d DU 1 . .
    H H10A 0.6792 0.4285 0.4072 0.329 Uiso calc R 1 . .
    H H10B 0.6666 0.5736 0.3961 0.329 Uiso calc R 1 . .
    H H10C 0.6819 0.5144 0.4853 0.329 Uiso calc R 1 . .
    C C11 0.8709(9) 0.8019(12) 0.1866(9) 0.117(3) Uani d DU 1 . .
    H H11A 0.8916 0.8710 0.1545 0.140 Uiso calc R 1 . .
    H H11B 0.8613 0.7287 0.1509 0.140 Uiso calc R 1 . .
    C C12 0.7657(10) 0.8333(16) 0.2144(9) 0.155(4) Uani d DU 1 . .
    H H12A 0.7578 0.7793 0.2606 0.186 Uiso calc R 1 . .
    H H12B 0.7691 0.9188 0.2345 0.186 Uiso calc R 1 . .
    C C13 0.6690(12) 0.820(2) 0.1477(11) 0.207(7) Uani d DU 1 . .
    H H13A 0.6709 0.7394 0.1202 0.249 Uiso calc R 1 . .
    H H13B 0.6685 0.8848 0.1063 0.249 Uiso calc R 1 . .
    C C14 0.5677(14) 0.829(3) 0.1860(15) 0.252(10) Uani d DU 1 . .
    H H14A 0.5511 0.7479 0.2059 0.379 Uiso calc R 1 . .
    H H14B 0.5095 0.8571 0.1445 0.379 Uiso calc R 1 . .
    H H14C 0.5793 0.8868 0.2316 0.379 Uiso calc R 1 . .
    C C15 1.1571(7) 0.8270(10) 0.2960(8) 0.096(3) Uani d DU 1 . .
    H H15A 1.1707 0.8312 0.2395 0.116 Uiso calc R 1 . .
    H H15B 1.1648 0.9107 0.3190 0.116 Uiso calc R 1 . .
    C C16 1.2406(7) 0.7433(11) 0.3470(10) 0.125(4) Uani d DU 1 . .
    H H16A 1.2330 0.6590 0.3249 0.150 Uiso calc R 1 . .
    H H16B 1.2292 0.7408 0.4041 0.150 Uiso calc R 1 . .
    C C17 1.3543(8) 0.7906(14) 0.3454(11) 0.146(5) Uani d DU 1 . .
    H H17A 1.3663 0.7918 0.2885 0.175 Uiso calc R 1 . .
    H H17B 1.3619 0.8753 0.3668 0.175 Uiso calc R 1 . .
    C C18 1.4368(12) 0.7064(18) 0.3981(14) 0.209(8) Uani d DU 1 . .
    H H18A 1.4031 0.6308 0.4115 0.313 Uiso calc R 1 . .
    H H18B 1.4672 0.7491 0.4485 0.313 Uiso calc R 1 . .
    H H18C 1.4919 0.6865 0.3673 0.313 Uiso calc R 1 . .
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 C7 . 2.136(11) ?
    Sn1 C11 . 2.147(13) ?
    Sn1 C15 . 2.159(10) ?
    Sn1 O1 . 2.183(6) ?
    Sn1 O2 2_745 2.482(7) ?
    O1 C1 . 1.288(11) ?
    O2 C1 . 1.239(12) ?
    O2 Sn1 2_755 2.482(7) ?
    S1 C6 . 1.577(11) ?
    S1 C3 . 1.630(9) ?
    C4' C3 . 1.432(9) ?
    C4' C6 . 1.432(9) ?
    C4' H4' . 0.9300 ?
    C1 C2 . 1.502(14) ?
    C2 C3 . 1.534(8) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 C4 . 1.443(9) ?
    C3 S1' . 1.601(13) ?
    C4 C5 . 1.418(9) ?
    C4 H4 . 0.9300 ?
    S1' C5 . 1.585(14) ?
    C5 C6 . 1.400(9) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.526(9) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 C9 . 1.502(9) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.510(9) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 C12 . 1.531(9) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 C13 . 1.497(10) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 C14 . 1.539(10) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C15 C16 . 1.519(9) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.541(9) ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C17 C18 . 1.527(10) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
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
    C7 Sn1 C11 . . 119.7(5) ?
    C7 Sn1 C15 . . 116.4(4) ?
    C11 Sn1 C15 . . 122.5(5) ?
    C7 Sn1 O1 . . 89.5(4) ?
    C11 Sn1 O1 . . 97.2(4) ?
    C15 Sn1 O1 . . 94.8(3) ?
    C7 Sn1 O2 . 2_745 81.9(4) ?
    C11 Sn1 O2 . 2_745 85.5(4) ?
    C15 Sn1 O2 . 2_745 90.6(3) ?
    O1 Sn1 O2 . 2_745 171.3(2) ?
    C1 O1 Sn1 . . 124.2(7) ?
    C1 O2 Sn1 . 2_755 144.0(7) ?
    C6 S1 C3 . . 93.6(5) ?
    C3 C4' C6 . . 109.4(8) ?
    C3 C4' H4' . . 125.3 ?
    C6 C4' H4' . . 125.3 ?
    O2 C1 O1 . . 123.6(10) ?
    O2 C1 C2 . . 122.9(9) ?
    O1 C1 C2 . . 113.5(10) ?
    C1 C2 C3 . . 113.4(9) ?
    C1 C2 H2A . . 108.9 ?
    C3 C2 H2A . . 108.9 ?
    C1 C2 H2B . . 108.9 ?
    C3 C2 H2B . . 108.9 ?
    H2A C2 H2B . . 107.7 ?
    C4' C3 C4 . . 104.3(7) ?
    C4' C3 C2 . . 129.8(9) ?
    C4 C3 C2 . . 125.8(9) ?
    C4' C3 S1' . . 108.2(13) ?
    C4 C3 S1' . . 20.8(11) ?
    C2 C3 S1' . . 119.7(8) ?
    C4' C3 S1 . . 18(3) ?
    C4 C3 S1 . . 109.4(7) ?
    C2 C3 S1 . . 121.0(7) ?
    S1' C3 S1 . . 119.3(7) ?
    C5 C4 C3 . . 108.8(7) ?
    C5 C4 H4 . . 125.6 ?
    C3 C4 H4 . . 125.6 ?
    C5 S1' C3 . . 93.8(8) ?
    C6 C5 C4 . . 107.6(7) ?
    C6 C5 S1' . . 115.0(8) ?
    C4 C5 S1' . . 21.0(11) ?
    C6 C5 H5 . . 126.2 ?
    C4 C5 H5 . . 126.2 ?
    S1' C5 H5 . . 115.6 ?
    C5 C6 C4' . . 105.8(9) ?
    C5 C6 S1 . . 115.6(7) ?
    C4' C6 S1 . . 19(3) ?
    C5 C6 H6 . . 122.2 ?
    C4' C6 H6 . . 129.0 ?
    S1 C6 H6 . . 122.2 ?
    C8 C7 Sn1 . . 109.3(8) ?
    C8 C7 H7A . . 109.8 ?
    Sn1 C7 H7A . . 109.8 ?
    C8 C7 H7B . . 109.8 ?
    Sn1 C7 H7B . . 109.8 ?
    H7A C7 H7B . . 108.3 ?
    C9 C8 C7 . . 114.8(10) ?
    C9 C8 H8A . . 108.6 ?
    C7 C8 H8A . . 108.6 ?
    C9 C8 H8B . . 108.6 ?
    C7 C8 H8B . . 108.6 ?
    H8A C8 H8B . . 107.5 ?
    C8 C9 C10 . . 111.6(11) ?
    C8 C9 H9A . . 109.3 ?
    C10 C9 H9A . . 109.3 ?
    C8 C9 H9B . . 109.3 ?
    C10 C9 H9B . . 109.3 ?
    H9A C9 H9B . . 108.0 ?
    C9 C10 H10A . . 109.5 ?
    C9 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C9 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C12 C11 Sn1 . . 111.1(9) ?
    C12 C11 H11A . . 109.4 ?
    Sn1 C11 H11A . . 109.4 ?
    C12 C11 H11B . . 109.4 ?
    Sn1 C11 H11B . . 109.4 ?
    H11A C11 H11B . . 108.0 ?
    C13 C12 C11 . . 114.4(11) ?
    C13 C12 H12A . . 108.6 ?
    C11 C12 H12A . . 108.6 ?
    C13 C12 H12B . . 108.6 ?
    C11 C12 H12B . . 108.6 ?
    H12A C12 H12B . . 107.6 ?
    C12 C13 C14 . . 109.9(12) ?
    C12 C13 H13A . . 109.7 ?
    C14 C13 H13A . . 109.7 ?
    C12 C13 H13B . . 109.7 ?
    C14 C13 H13B . . 109.7 ?
    H13A C13 H13B . . 108.2 ?
    C13 C14 H14A . . 109.5 ?
    C13 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C13 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C16 C15 Sn1 . . 114.6(7) ?
    C16 C15 H15A . . 108.6 ?
    Sn1 C15 H15A . . 108.6 ?
    C16 C15 H15B . . 108.6 ?
    Sn1 C15 H15B . . 108.6 ?
    H15A C15 H15B . . 107.6 ?
    C15 C16 C17 . . 111.5(9) ?
    C15 C16 H16A . . 109.3 ?
    C17 C16 H16A . . 109.3 ?
    C15 C16 H16B . . 109.3 ?
    C17 C16 H16B . . 109.3 ?
    H16A C16 H16B . . 108.0 ?
    C18 C17 C16 . . 110.7(11) ?
    C18 C17 H17A . . 109.5 ?
    C16 C17 H17A . . 109.5 ?
    C18 C17 H17B . . 109.5 ?
    C16 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 108.1 ?
    C17 C18 H18A . . 109.5 ?
    C17 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C17 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
data_global
_journal_date_recd_electronic     2007-11-05
_journal_date_accepted     2007-11-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      1
_journal_page_first     m81
_journal_page_last     m81
_journal_paper_category     QM
_journal_coeditor_code     BV2084
_publ_contact_author_name     'Prof. Handong Yin'
_publ_contact_author_address
;
  College of Chemistry and Chemical Engineering
  Liaocheng University
  Shandong 252059
  P.R.China
;
_publ_contact_author_email     handongyin@163.com
_publ_contact_author_fax     '86 635 8239121'
_publ_contact_author_phone     '86 635 8239121'
_publ_section_title
;
catena-Poly[[tri-n-butyltin(IV)]-μ-2-thiopheneacetato]
;
loop_
    _publ_author_name
    _publ_author_address
    'Hongyun Wang'
;
 College of Chemistry and Chemical Engineering
 Liaocheng University
 Shandong 252059
 People's Republic of China
;
    'Handong Yin'
;
 College of Chemistry and Chemical Engineering
 Liaocheng University
 Shandong 252059
 People's Republic of China
;
    'Yuying Sun'
;
 Analytical and Testing Center of Beihua University
Beihua, 132013
People's Republic of China
;
