#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220748.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_2220748
loop_
_publ_author_name
'Yang, Sheng-Xiang'
'Li, Yue-Zhong'
'Jiang, Kun'
_publ_section_title
catena-Poly[[aquatrimethyltin(IV)]-{[trimethyltin(IV)]-μ₃-thiophene-2,5-dicarboxylato}]
_journal_coeditor_code           CV2496
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m137
_journal_paper_doi               10.1107/S1600536808043614
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn2 (C H3)6 (C6 H2 O4 S) (H2 O)]'
_chemical_formula_sum            'C12 H22 O5 S Sn2'
_chemical_formula_weight         515.74
_chemical_name_systematic
;catena-Poly[[aquatrimethyltin(IV)]-{[trimethyltin(IV)]-μ₃-thiophene-
2,5-dicarboxylato}]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.768(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2761(16)
_cell_length_b                   10.467(2)
_cell_length_c                   12.894(3)
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.296
_cell_measurement_theta_min      2.532
_cell_volume                     957.7(4)
_computing_cell_refinement       'SAINT (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4866
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.5851
_exptl_absorpt_correction_T_min  0.4082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.410
_refine_ls_abs_structure_details 'Flack (1983), 1631 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.06(3)
_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     193
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0275
_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)+(0.0298P)²+0.4614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2950
_reflns_number_total             3204
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2496.cif
_cod_data_source_block           I
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

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 '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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2220748
_cod_database_fobs_code          2220748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.40954(6) 0.66275(4) 0.52089(3) 0.05596(13) Uani d . 1 . .
Sn Sn2 0.29616(5) -0.21300(4) 0.94966(3) 0.04704(11) Uani d . 1 . .
O O1 0.2935(8) 0.5249(5) 0.6105(4) 0.0697(13) Uani d . 1 . .
O O2 0.4490(8) 0.3555(5) 0.5684(4) 0.0712(13) Uani d . 1 . .
O O3 0.2928(6) -0.0330(4) 0.8646(3) 0.0549(11) Uani d . 1 . .
O O4 0.0302(6) 0.0281(5) 0.9120(3) 0.0620(12) Uani d . 1 . .
O O5 0.3171(8) -0.4236(5) 1.0422(5) 0.0697(14) Uani d . 1 . .
S S1 0.3024(2) 0.17295(16) 0.71215(11) 0.0493(3) Uani d . 1 . .
C C1 0.3378(10) 0.4063(7) 0.6153(5) 0.0571(16) Uani d . 1 . .
C C2 0.2486(8) 0.3306(5) 0.6871(4) 0.0463(14) Uani d . 1 . .
C C3 0.1297(10) 0.3741(7) 0.7489(6) 0.0668(19) Uani d . 1 . .
H H3 0.0850 0.4575 0.7468 0.080 Uiso calc R 1 . .
C C4 0.0833(9) 0.2787(8) 0.8154(5) 0.0638(16) Uani d . 1 . .
H H4 0.0038 0.2919 0.8618 0.077 Uiso calc R 1 . .
C C5 0.1680(8) 0.1643(7) 0.8045(4) 0.0463(12) Uani d . 1 . .
C C6 0.1558(8) 0.0462(6) 0.8644(4) 0.0476(14) Uani d . 1 . .
C C7 0.2903(11) 0.5827(9) 0.3703(5) 0.079(2) Uani d . 1 . .
H H7A 0.3624 0.5094 0.3586 0.118 Uiso calc R 1 . .
H H7B 0.2918 0.6451 0.3159 0.118 Uiso calc R 1 . .
H H7C 0.1627 0.5574 0.3681 0.118 Uiso calc R 1 . .
C C8 0.2492(14) 0.8103(8) 0.5708(8) 0.097(3) Uani d . 1 . .
H H8A 0.1767 0.7757 0.6181 0.145 Uiso calc R 1 . .
H H8B 0.1657 0.8470 0.5099 0.145 Uiso calc R 1 . .
H H8C 0.3324 0.8752 0.6072 0.145 Uiso calc R 1 . .
C C9 0.6959(10) 0.6383(9) 0.5970(6) 0.080(2) Uani d . 1 . .
H H9A 0.7046 0.5871 0.6597 0.119 Uiso calc R 1 . .
H H9B 0.7523 0.7202 0.6166 0.119 Uiso calc R 1 . .
H H9C 0.7610 0.5964 0.5495 0.119 Uiso calc R 1 . .
C C10 0.0317(9) -0.2808(8) 0.8666(6) 0.0686(19) Uani d . 1 . .
H H10A -0.0630 -0.2177 0.8689 0.103 Uiso calc R 1 . .
H H10B 0.0016 -0.3582 0.8991 0.103 Uiso calc R 1 . .
H H10C 0.0361 -0.2974 0.7940 0.103 Uiso calc R 1 . .
C C11 0.5359(11) -0.2714(8) 0.8945(7) 0.084(3) Uani d . 1 . .
H H11A 0.4987 -0.3313 0.8374 0.125 Uiso calc R 1 . .
H H11B 0.6248 -0.3110 0.9516 0.125 Uiso calc R 1 . .
H H11C 0.5931 -0.1982 0.8696 0.125 Uiso calc R 1 . .
C C12 0.3463(10) -0.1258(7) 1.1007(5) 0.0656(19) Uani d . 1 . .
H H12A 0.2520 -0.0619 1.1015 0.098 Uiso calc R 1 . .
H H12B 0.4686 -0.0867 1.1156 0.098 Uiso calc R 1 . .
H H12C 0.3411 -0.1892 1.1538 0.098 Uiso calc R 1 . .
H H1 0.405(12) -0.434(8) 1.097(6) 0.079 Uiso d . 1 . .
H H2 0.233(11) -0.442(8) 1.076(6) 0.079 Uiso d . 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
C9 Sn1 C7 . . 122.7(3) ?
C9 Sn1 C8 . . 120.0(4) ?
C7 Sn1 C8 . . 115.2(4) ?
C9 Sn1 O1 . . 97.7(3) ?
C7 Sn1 O1 . . 95.6(3) ?
C8 Sn1 O1 . . 91.0(2) ?
C9 Sn1 O2 . 2_656 81.7(3) ?
C7 Sn1 O2 . 2_656 91.3(2) ?
C8 Sn1 O2 . 2_656 82.5(3) ?
O1 Sn1 O2 . 2_656 172.06(17) ?
C10 Sn2 C12 . . 124.6(3) ?
C10 Sn2 C11 . . 117.4(4) ?
C12 Sn2 C11 . . 116.7(3) ?
C10 Sn2 O3 . . 97.4(3) ?
C12 Sn2 O3 . . 94.1(2) ?
C11 Sn2 O3 . . 89.9(2) ?
C10 Sn2 O5 . . 84.1(3) ?
C12 Sn2 O5 . . 87.8(2) ?
C11 Sn2 O5 . . 86.4(2) ?
O3 Sn2 O5 . . 176.36(17) ?
C1 O1 Sn1 . . 123.8(4) ?
C6 O3 Sn2 . . 118.5(4) ?
Sn2 O5 H1 . . 118(6) ?
Sn2 O5 H2 . . 118(6) ?
H1 O5 H2 . . 92(7) ?
C5 S1 C2 . . 92.3(3) ?
O2 C1 O1 . . 125.4(6) ?
O2 C1 C2 . . 120.3(6) ?
O1 C1 C2 . . 114.2(6) ?
C3 C2 C1 . . 127.4(6) ?
C3 C2 S1 . . 110.9(4) ?
C1 C2 S1 . . 121.5(5) ?
C2 C3 C4 . . 112.6(6) ?
C2 C3 H3 . . 123.7 ?
C4 C3 H3 . . 123.7 ?
C5 C4 C3 . . 112.7(6) ?
C5 C4 H4 . . 123.7 ?
C3 C4 H4 . . 123.7 ?
C4 C5 C6 . . 126.9(5) ?
C4 C5 S1 . . 111.5(5) ?
C6 C5 S1 . . 121.5(5) ?
O4 C6 O3 . . 124.0(6) ?
O4 C6 C5 . . 122.2(6) ?
O3 C6 C5 . . 113.8(5) ?
Sn1 C7 H7A . . 109.5 ?
Sn1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
Sn1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
Sn1 C8 H8A . . 109.5 ?
Sn1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
Sn1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Sn1 C9 H9A . . 109.5 ?
Sn1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Sn1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Sn2 C10 H10A . . 109.5 ?
Sn2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Sn2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
Sn2 C11 H11A . . 109.5 ?
Sn2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
Sn2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
Sn2 C12 H12A . . 109.5 ?
Sn2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
Sn2 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 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 C9 . 2.114(7) y
Sn1 C7 . 2.117(7) y
Sn1 C8 . 2.120(8) y
Sn1 O1 . 2.135(5) y
Sn1 O2 2_656 2.641(5) y
Sn2 C10 . 2.108(7) y
Sn2 C12 . 2.108(7) y
Sn2 C11 . 2.114(7) y
Sn2 O3 . 2.178(4) y
Sn2 O5 . 2.495(5) y
O1 C1 . 1.282(9) ?
O2 C1 . 1.233(8) ?
O3 C6 . 1.296(7) ?
O4 C6 . 1.223(6) ?
O5 H1 . 0.85(8) ?
O5 H2 . 0.85(7) ?
S1 C5 . 1.702(5) ?
S1 C2 . 1.711(6) ?
C1 C2 . 1.474(9) ?
C2 C3 . 1.376(8) ?
C3 C4 . 1.405(10) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.368(10) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.470(9) ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H1 O3 2_647 0.85(8) 2.38(8) 3.050(7) 136(7)
O5 H2 O4 2_547 0.85(7) 1.98(8) 2.765(6) 153(7)
