#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/75/2207552.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_2207552
loop_
_publ_author_name
'Saeed, M. Adeel'
'Craig, D. C.'
'Badshah, Amin'
'Ali, Saqib'
'Rauf, M. Khawar'
_publ_section_title
;
 catena-Poly[trimethyltin(IV)-μ-3,4-dichlorophenylacetato]
;
_journal_coeditor_code           HG6259
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2595
_journal_page_last               m2597
_journal_paper_doi               10.1107/S160053680503638X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sn (C H3)3 (C8 H5 Cl2 O2)]'
_chemical_formula_moiety         'C11 H14 Cl2 O2 Sn'
_chemical_formula_sum            'C11 H14 Cl2 O2 Sn'
_chemical_formula_weight         367.8
_chemical_melting_point          388
_chemical_name_systematic
;
catena-Poly[trimethyltin(IV)-μ-3,4-dichlorophenylacetato]
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 96.010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.660(3)
_cell_length_b                   9.8010(10)
_cell_length_c                   23.462(5)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     2895.2(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'RAELS (Rae, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2619
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        12
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1440.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.97
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.79
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2012
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                2012
_reflns_number_total             2550
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg6259.cif
_cod_data_source_block           I
_cod_original_cell_volume        2895.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207552
_cod_database_fobs_code          2207552
loop_
_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_occupancy
_atom_site_type_symbol
Sn1 0.28730(4) 0.42718(4) 0.22559(2) 0.0470(2) Uani 1.0 Sn
Cl1 0.6342(3) 0.2617(4) 0.04330(10) 0.1370(10) Uani 1.0 Cl
Cl2 0.5009(3) 0.2591(3) -0.07750(10) 0.1270(10) Uani 1.0 Cl
O1 0.3152(4) 0.2702(4) 0.1625(2) 0.0560(10) Uani 1.0 O
O2 0.2408(5) 0.1145(5) 0.2121(2) 0.0630(10) Uani 1.0 O
C1 0.3624(8) 0.5717(7) 0.1766(4) 0.073(2) Uani 1.0 C
C2 0.3794(6) 0.3329(8) 0.2953(3) 0.060(2) Uani 1.0 C
C3 0.1208(6) 0.4127(8) 0.2129(4) 0.076(3) Uani 1.0 C
C4 0.2873(6) 0.1491(7) 0.1709(3) 0.051(2) Uani 1.0 C
C5 0.3137(7) 0.0404(7) 0.1285(3) 0.070(2) Uani 1.0 C
C6 0.3631(6) 0.0912(6) 0.0765(3) 0.056(2) Uani 1.0 C
C7 0.4636(7) 0.1466(9) 0.0810(3) 0.067(2) Uani 1.0 C
C8 0.5068(7) 0.1944(8) 0.0347(4) 0.071(2) Uani 1.0 C
C9 0.4497(8) 0.1905(8) -0.0191(3) 0.071(2) Uani 1.0 C
C10 0.3497(8) 0.1341(10) -0.0249(4) 0.083(3) Uani 1.0 C
C11 0.3060(7) 0.0816(8) 0.0226(4) 0.070(2) Uani 1.0 C
H1C1 0.3100 0.6077 0.1454 0.073 Uani 1.0 H
H2C1 0.3902 0.6486 0.2019 0.073 Uani 1.0 H
H3C1 0.4227 0.5272 0.1594 0.073 Uani 1.0 H
H1C2 0.4563 0.3529 0.2930 0.060 Uani 1.0 H
H2C2 0.3577 0.3693 0.3321 0.060 Uani 1.0 H
H3C2 0.3676 0.2321 0.2936 0.060 Uani 1.0 H
H1C3 0.0962 0.3407 0.2387 0.076 Uani 1.0 H
H2C3 0.0887 0.5024 0.2219 0.076 Uani 1.0 H
H3C3 0.0982 0.3880 0.1721 0.076 Uani 1.0 H
H1C5 0.2464 -0.0082 0.1147 0.070 Uani 1.0 H
H2C5 0.3645 -0.0253 0.1493 0.070 Uani 1.0 H
HC7 0.5056 0.1515 0.1195 0.067 Uani 1.0 H
HC10 0.3080 0.1308 -0.0635 0.083 Uani 1.0 H
HC11 0.2344 0.0375 0.0180 0.070 Uani 1.0 H
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sn1 O2 1_555 1_555 8_555 174.7(2) no
O1 Sn1 C1 1_555 1_555 1_555 89.4(3) no
O1 Sn1 C2 1_555 1_555 1_555 95.8(2) no
O1 Sn1 C3 1_555 1_555 1_555 95.0(3) no
O2 Sn1 C1 8_555 1_555 1_555 85.5(3) no
O2 Sn1 C2 8_555 1_555 1_555 88.2(2) no
O2 Sn1 C3 8_555 1_555 1_555 85.8(3) no
C1 Sn1 C2 1_555 1_555 1_555 118.0(3) no
C1 Sn1 C3 1_555 1_555 1_555 118.1(4) no
C2 Sn1 C3 1_555 1_555 1_555 122.8(3) no
Sn1 O1 C4 1_555 1_555 1_555 119.3(4) no
Sn1 O2 C4 8_545 1_555 1_555 143.5(5) no
Sn1 C1 H1C1 1_555 1_555 1_555 109.5 no
Sn1 C1 H2C1 1_555 1_555 1_555 109.5 no
Sn1 C1 H3C1 1_555 1_555 1_555 109.5 no
H1C1 C1 H2C1 1_555 1_555 1_555 109.5 no
H1C1 C1 H3C1 1_555 1_555 1_555 109.5 no
H2C1 C1 H3C1 1_555 1_555 1_555 109.5 no
Sn1 C2 H1C2 1_555 1_555 1_555 109.5 no
Sn1 C2 H2C2 1_555 1_555 1_555 109.5 no
Sn1 C2 H3C2 1_555 1_555 1_555 109.5 no
H1C2 C2 H2C2 1_555 1_555 1_555 109.5 no
H1C2 C2 H3C2 1_555 1_555 1_555 109.5 no
H2C2 C2 H3C2 1_555 1_555 1_555 109.5 no
Sn1 C3 H1C3 1_555 1_555 1_555 109.5 no
Sn1 C3 H2C3 1_555 1_555 1_555 109.5 no
Sn1 C3 H3C3 1_555 1_555 1_555 109.5 no
H1C3 C3 H2C3 1_555 1_555 1_555 109.5 no
H1C3 C3 H3C3 1_555 1_555 1_555 109.5 no
H2C3 C3 H3C3 1_555 1_555 1_555 109.5 no
O1 C4 O2 1_555 1_555 1_555 123.1(7) no
O1 C4 C5 1_555 1_555 1_555 118.3(6) no
O2 C4 C5 1_555 1_555 1_555 118.5(6) no
C4 C5 C6 1_555 1_555 1_555 115.8(6) no
C4 C5 H1C5 1_555 1_555 1_555 107.9 no
C4 C5 H2C5 1_555 1_555 1_555 107.9 no
C6 C5 H1C5 1_555 1_555 1_555 107.9 no
C6 C5 H2C5 1_555 1_555 1_555 107.9 no
H1C5 C5 H2C5 1_555 1_555 1_555 109.5 no
C5 C6 C7 1_555 1_555 1_555 121.6(7) no
C5 C6 C11 1_555 1_555 1_555 119.4(7) no
C7 C6 C11 1_555 1_555 1_555 119.0(7) no
C6 C7 C8 1_555 1_555 1_555 121.5(7) no
C6 C7 HC7 1_555 1_555 1_555 119.2 no
C8 C7 HC7 1_555 1_555 1_555 119.2 no
Cl1 C8 C7 1_555 1_555 1_555 119.2(7) no
Cl1 C8 C9 1_555 1_555 1_555 120.4(6) no
C7 C8 C9 1_555 1_555 1_555 120.3(8) no
Cl2 C9 C8 1_555 1_555 1_555 120.8(7) no
Cl2 C9 C10 1_555 1_555 1_555 119.9(7) no
C8 C9 C10 1_555 1_555 1_555 119.3(7) no
C9 C10 C11 1_555 1_555 1_555 120.5(8) no
C9 C10 HC10 1_555 1_555 1_555 119.8 no
C11 C10 HC10 1_555 1_555 1_555 119.8 no
C6 C11 C10 1_555 1_555 1_555 119.3(7) no
C6 C11 HC11 1_555 1_555 1_555 120.3 no
C10 C11 HC11 1_555 1_555 1_555 120.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 1_555 1_555 2.189(4) no
Sn1 O2 1_555 8_555 2.396(5) no
Sn1 C1 1_555 1_555 2.112(7) no
Sn1 C2 1_555 1_555 2.118(7) no
Sn1 C3 1_555 1_555 2.103(8) no
Cl1 C8 1_555 1_555 1.735(8) no
Cl2 C9 1_555 1_555 1.714(7) no
O1 C4 1_555 1_555 1.259(7) no
O2 Sn1 1_555 8_545 2.396(5) no
O2 C4 1_555 1_555 1.231(7) no
C1 H1C1 1_555 1_555 1.000 no
C1 H2C1 1_555 1_555 1.000 no
C1 H3C1 1_555 1_555 1.000 no
C2 H1C2 1_555 1_555 1.000 no
C2 H2C2 1_555 1_555 1.000 no
C2 H3C2 1_555 1_555 1.000 no
C3 H1C3 1_555 1_555 1.000 no
C3 H2C3 1_555 1_555 1.000 no
C3 H3C3 1_555 1_555 1.000 no
C4 C5 1_555 1_555 1.519(10) no
C5 C6 1_555 1_555 1.513(10) no
C5 H1C5 1_555 1_555 1.000 no
C5 H2C5 1_555 1_555 1.000 no
C6 C7 1_555 1_555 1.377(10) no
C6 C11 1_555 1_555 1.392(11) no
C7 C8 1_555 1_555 1.351(10) no
C7 HC7 1_555 1_555 1.000 no
C8 C9 1_555 1_555 1.388(11) no
C9 C10 1_555 1_555 1.375(12) no
C10 C11 1_555 1_555 1.394(11) no
C10 HC10 1_555 1_555 1.000 no
C11 HC11 1_555 1_555 1.000 no
