#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/28/2232828.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_2232828
loop_
_publ_author_name
'Zhang, Shaoliang'
'Zhang, Junhong'
'Zhang, Rufen'
_publ_section_title
;
 catena-Poly[[chloridodimethyltin(IV)]-μ-chloroacetato-κ²O:O']
;
_journal_coeditor_code           KP2369
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1805
_journal_paper_doi               10.1107/S160053681104918X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C H3)2 (C2 H2 Cl O2) Cl]'
_chemical_formula_sum            'C4 H8 Cl2 O2 Sn'
_chemical_formula_weight         277.69
_chemical_name_systematic
;
catena-Poly[[chloridodimethyltin(IV)]-μ-chloroacetato-
κ²O:O']
;
_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                 98.891(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.988(3)
_cell_length_b                   9.948(4)
_cell_length_c                   12.686(6)
_cell_measurement_reflns_used    1496
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.428
_cell_measurement_theta_min      2.949
_cell_volume                     871.3(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART 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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4254
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    3.481
_exptl_absorpt_correction_T_max  0.6233
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.848
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1145
_reflns_number_total             1527
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2369.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232828
_cod_database_fobs_code          2232828
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_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_symmetry_multiplicity
Sn Sn1 0.57933(7) 0.15030(4) 0.27295(3) 0.0368(2) Uani d . 1 1
Cl Cl1 0.8748(3) -0.36021(16) 0.41225(19) 0.0634(6) Uani d . 1 1
Cl Cl2 0.8014(3) 0.32389(17) 0.32699(17) 0.0570(5) Uani d . 1 1
O O1 0.7885(7) 0.0210(4) 0.3651(4) 0.0494(13) Uani d . 1 1
O O2 0.6022(7) -0.1521(4) 0.3121(4) 0.0491(13) Uani d . 1 1
C C1 0.7549(11) -0.1063(6) 0.3580(5) 0.0376(16) Uani d . 1 1
C C2 0.9233(11) -0.1869(6) 0.4116(6) 0.0480(19) Uani d . 1 1
H H2A 0.9576 -0.1560 0.4846 0.058 Uiso calc R 1 1
H H2B 1.0337 -0.1714 0.3753 0.058 Uiso calc R 1 1
C C3 0.6184(11) 0.0809(7) 0.1223(5) 0.052(2) Uani d . 1 1
H H3A 0.5372 0.0040 0.1036 0.078 Uiso calc R 1 1
H H3B 0.7515 0.0561 0.1235 0.078 Uiso calc R 1 1
H H3C 0.5844 0.1507 0.0705 0.078 Uiso calc R 1 1
C C4 0.3673(12) 0.1411(7) 0.3734(6) 0.058(2) Uani d . 1 1
H H4A 0.3176 0.2296 0.3823 0.087 Uiso calc R 1 1
H H4B 0.4237 0.1059 0.4416 0.087 Uiso calc R 1 1
H H4C 0.2637 0.0834 0.3421 0.087 Uiso calc R 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn1 0.0406(4) 0.0330(3) 0.0351(3) -0.0031(2) 0.0000(2) -0.0039(2)
Cl1 0.0525(14) 0.0306(10) 0.0986(17) 0.0054(8) -0.0153(11) 0.0021(9)
Cl2 0.0574(14) 0.0351(9) 0.0700(13) -0.0061(8) -0.0164(10) -0.0051(9)
O1 0.056(3) 0.028(2) 0.056(3) 0.007(2) -0.016(2) 0.007(2)
O2 0.041(3) 0.039(3) 0.060(3) -0.002(2) -0.018(2) -0.002(2)
C1 0.044(5) 0.031(4) 0.038(4) -0.002(3) 0.008(3) -0.004(3)
C2 0.049(5) 0.029(4) 0.061(5) -0.004(3) -0.006(4) -0.002(3)
C3 0.053(5) 0.065(5) 0.039(4) -0.007(4) 0.011(3) -0.016(4)
C4 0.059(6) 0.066(5) 0.052(5) 0.009(4) 0.017(4) 0.005(4)
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_site_symmetry_3
_geom_angle
C3 Sn1 C4 . 138.1(3)
C3 Sn1 O1 . 97.2(2)
C4 Sn1 O1 . 97.4(3)
C3 Sn1 Cl2 . 109.6(2)
C4 Sn1 Cl2 . 110.5(2)
O1 Sn1 Cl2 . 85.32(13)
C3 Sn1 O2 2_655 89.7(2)
C4 Sn1 O2 2_655 86.4(2)
O1 Sn1 O2 2_655 164.60(16)
Cl2 Sn1 O2 2_655 79.39(13)
C1 O1 Sn1 . 116.6(5)
C1 O2 Sn1 2_645 148.1(4)
O2 C1 O1 . 122.4(7)
O2 C1 C2 . 125.7(6)
O1 C1 C2 . 111.8(6)
C1 C2 Cl1 . 112.9(5)
C1 C2 H2A . 109.0
Cl1 C2 H2A . 109.0
C1 C2 H2B . 109.0
Cl1 C2 H2B . 109.0
H2A C2 H2B . 107.8
Sn1 C3 H3A . 109.5
Sn1 C3 H3B . 109.5
H3A C3 H3B . 109.5
Sn1 C3 H3C . 109.5
H3A C3 H3C . 109.5
H3B C3 H3C . 109.5
Sn1 C4 H4A . 109.5
Sn1 C4 H4B . 109.5
H4A C4 H4B . 109.5
Sn1 C4 H4C . 109.5
H4A C4 H4C . 109.5
H4B C4 H4C . 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 C3 . 2.089(6) y
Sn1 C4 . 2.100(7) y
Sn1 O1 . 2.152(4) y
Sn1 Cl2 . 2.352(2) y
Sn1 O2 2_655 2.493(5) y
Cl1 C2 . 1.757(6) ?
O1 C1 . 1.289(7) ?
O2 C1 . 1.221(8) ?
O2 Sn1 2_645 2.493(5) ?
C1 C2 . 1.498(10) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
