#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/17/2201729.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_2201729
loop_
_publ_author_name
'Amini, Mostafa M.'
'Abadi, Shabnam Hossein'
'Mirzaee, Mahdi'
'Lügger, Thomas'
'Hahn, F. Ekkehardt'
'Ng, Seik Weng'
_publ_section_title
;
 Bis(1,1,3,3-tetramethyl-1,3-dibenzoatodistannoxane)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m697
_journal_page_last               m699
_journal_paper_doi               10.1107/S1600536802020020
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Sn4 O2 (C1 H3)8 (C7 H5 O2)4]'
_chemical_formula_moiety         'C36 H44 O10 Sn4'
_chemical_formula_sum            'C36 H44 O10 Sn4'
_chemical_formula_weight         1111.47
_chemical_name_common
;
Bis(1,1,3,3-tetramethyl-1,3-dibenzoatodistannoxane)
;
_chemical_name_systematic
;
Octamethyl-1κ²C,2κ²C,3κ²C,4κ²C-tetrakis-μ-benzoato-
1:2κ²O,O';2:3κ²O;3:4κ²O,O';1:4κ²O-bis-μ₃-oxo-
1:2:3k³O;1:3:4k³O-tetratin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.671(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4001(6)
_cell_length_b                   20.9520(10)
_cell_length_c                   11.2920(7)
_cell_measurement_reflns_used    3680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     2080.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20323
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.42
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0227P)²+0.958P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                3723
_reflns_number_total             4785
_reflns_threshold_expression     I>2σ(I)'
_cod_data_source_file            ya6140.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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201729
_cod_database_fobs_code          2201729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn1 0.26923(3) 0.624340(10) 0.42276(2) 0.04860(10) Uani d . 1 . . Sn
Sn2 0.44818(3) 0.482410(10) 0.62079(2) 0.04700(10) Uani d . 1 . . Sn
O1 0.3761(3) 0.62620(10) 0.2815(3) 0.0590(10) Uani d . 1 . . O
O2 0.2225(4) 0.70810(10) 0.2134(3) 0.0660(10) Uani d . 1 . . O
O3 0.1815(5) 0.6088(2) 0.5801(3) 0.1030(10) Uani d . 1 . . O
O4 0.2867(5) 0.5279(2) 0.6996(4) 0.0990(10) Uani d . 1 . . O
O5 0.4060(3) 0.5477(2) 0.4790(2) 0.0500(10) Uani d . 1 . . O
C1 0.3804(6) 0.7047(2) 0.5243(5) 0.084(2) Uani d . 1 . . C
C2 0.0514(5) 0.5969(3) 0.3013(5) 0.0760(10) Uani d . 1 . . C
C3 0.2861(5) 0.4097(2) 0.5528(5) 0.0770(10) Uani d . 1 . . C
C4 0.6196(6) 0.5197(2) 0.7790(5) 0.082(2) Uani d . 1 . . C
C5 0.3215(5) 0.6729(2) 0.2031(4) 0.0530(10) Uani d . 1 . . C
C6 0.3864(5) 0.6817(2) 0.1003(4) 0.0560(10) Uani d . 1 . . C
C7 0.5113(6) 0.6492(3) 0.0992(5) 0.081(2) Uani d . 1 . . C
C8 0.5698(7) 0.6579(3) 0.0035(6) 0.103(2) Uani d . 1 . . C
C9 0.5015(8) 0.7014(4) -0.0896(5) 0.099(2) Uani d . 1 . . C
C10 0.3756(8) 0.7343(3) -0.0908(5) 0.093(2) Uani d . 1 . . C
C11 0.3195(6) 0.7246(2) 0.0045(4) 0.0740(10) Uani d . 1 . . C
C12 0.2023(5) 0.5747(2) 0.6735(4) 0.0540(10) Uani d . 1 . . C
C13 0.1207(4) 0.5914(2) 0.7614(3) 0.0460(10) Uani d . 1 . . C
C14 0.0156(5) 0.6409(2) 0.7312(4) 0.0580(10) Uani d . 1 . . C
C15 -0.0611(5) 0.6558(2) 0.8107(4) 0.0680(10) Uani d . 1 . . C
C16 -0.0330(5) 0.6228(2) 0.9215(4) 0.0670(10) Uani d . 1 . . C
C17 0.0703(5) 0.5739(2) 0.9519(4) 0.0640(10) Uani d . 1 . . C
C18 0.1463(5) 0.5581(2) 0.8717(4) 0.0580(10) Uani d . 1 . . C
H1a 0.3250 0.7205 0.5751 0.127 Uiso calc R 1 . . H
H1b 0.3859 0.7372 0.4662 0.127 Uiso calc R 1 . . H
H1c 0.4814 0.6931 0.5781 0.127 Uiso calc R 1 . . H
H2a 0.0557 0.5849 0.2206 0.114 Uiso calc R 1 . . H
H2b -0.0178 0.6319 0.2905 0.114 Uiso calc R 1 . . H
H2c 0.0169 0.5612 0.3374 0.114 Uiso calc R 1 . . H
H3a 0.1928 0.4277 0.4965 0.116 Uiso calc R 1 . . H
H3b 0.2684 0.3895 0.6227 0.116 Uiso calc R 1 . . H
H3c 0.3231 0.3787 0.5082 0.116 Uiso calc R 1 . . H
H4a 0.7170 0.5065 0.7780 0.123 Uiso calc R 1 . . H
H4b 0.6067 0.5043 0.8546 0.123 Uiso calc R 1 . . H
H4c 0.6138 0.5654 0.7770 0.123 Uiso calc R 1 . . H
H7 0.5585 0.6206 0.1641 0.097 Uiso calc R 1 . . H
H8 0.6537 0.6346 0.0026 0.124 Uiso calc R 1 . . H
H9 0.5414 0.7087 -0.1529 0.119 Uiso calc R 1 . . H
H10 0.3283 0.7629 -0.1557 0.111 Uiso calc R 1 . . H
H11 0.2347 0.7475 0.0045 0.088 Uiso calc R 1 . . H
H14 -0.0027 0.6640 0.6569 0.070 Uiso calc R 1 . . H
H15 -0.1327 0.6885 0.7893 0.081 Uiso calc R 1 . . H
H16 -0.0839 0.6335 0.9758 0.081 Uiso calc R 1 . . H
H17 0.0892 0.5514 1.0269 0.077 Uiso calc R 1 . . H
H18 0.2154 0.5245 0.8924 0.070 Uiso calc R 1 . . H
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'
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
C1 Sn1 C2 . . 139.4(2) yes
C1 Sn1 O1 . . 96.7(2) yes
C1 Sn1 O3 . . 86.3(2) yes
C1 Sn1 O5 . . 109.2(2) yes
C2 Sn1 O1 . . 97.0(2) yes
C2 Sn1 O3 . . 86.0(2) yes
C2 Sn1 O5 . . 110.7(2) yes
O1 Sn1 O3 . . 171.00(10) yes
O1 Sn1 O5 . . 80.60(10) yes
O3 Sn1 O5 . . 90.40(10) yes
C3 Sn2 C4 . . 145.6(2) yes
C3 Sn2 O1 . 3_666 78.8(2) yes
C3 Sn2 O4 . . 87.0(2) yes
C3 Sn2 O5 . . 106.6(2) yes
C3 Sn2 O5 . 3_666 96.3(2) yes
C4 Sn2 O1 . 3_666 78.3(2) yes
C4 Sn2 O4 . . 85.8(2) yes
C4 Sn2 O5 . . 107.4(2) yes
C4 Sn2 O5 . 3_666 96.6(2) yes
O1 Sn2 O4 3_666 . 125.50(10) yes
O1 Sn2 O5 3_666 . 141.30(10) yes
O1 Sn2 O5 3_666 3_666 64.70(10) yes
O4 Sn2 O5 . . 93.20(10) yes
O4 Sn2 O5 . 3_666 169.80(10) yes
O5 Sn2 O5 . 3_666 76.60(10) yes
C5 O1 Sn1 . . 110.0(2) no
C12 O3 Sn1 . . 140.8(3) no
C12 O4 Sn2 . . 135.9(3) no
Sn1 O5 Sn2 . . 135.20(10) yes
Sn1 O5 Sn2 . 3_666 121.40(10) yes
Sn2 O5 Sn2 . 3_666 103.40(10) yes
O2 C5 O1 . . 121.3(4) no
O2 C5 C6 . . 121.9(4) no
O1 C5 C6 . . 116.8(4) no
C7 C6 C11 . . 118.4(4) no
C7 C6 C5 . . 122.2(4) no
C11 C6 C5 . . 119.4(4) no
C6 C7 C8 . . 121.5(5) no
C9 C8 C7 . . 118.5(6) no
C10 C9 C8 . . 121.0(5) no
C9 C10 C11 . . 119.3(6) no
C10 C11 C6 . . 121.2(5) no
O4 C12 O3 . . 124.3(4) no
O4 C12 C13 . . 117.8(4) no
O3 C12 C13 . . 117.9(4) no
C18 C13 C14 . . 119.0(3) no
C18 C13 C12 . . 121.1(4) no
C14 C13 C12 . . 120.0(4) no
C15 C14 C13 . . 120.1(4) no
C16 C15 C14 . . 120.4(4) no
C17 C16 C15 . . 119.9(4) no
C16 C17 C18 . . 120.1(4) no
C13 C18 C17 . . 120.6(4) no
Sn1 C1 H1a . . 109.5 no
Sn1 C1 H1b . . 109.5 no
H1a C1 H1b . . 109.5 no
Sn1 C1 H1c . . 109.5 no
H1a C1 H1c . . 109.5 no
H1b C1 H1c . . 109.5 no
Sn1 C2 H2a . . 109.5 no
Sn1 C2 H2b . . 109.5 no
H2a C2 H2b . . 109.5 no
Sn1 C2 H2c . . 109.5 no
H2a C2 H2c . . 109.5 no
H2b C2 H2c . . 109.5 no
Sn2 C3 H3a . . 109.5 no
Sn2 C3 H3b . . 109.5 no
H3a C3 H3b . . 109.5 no
Sn2 C3 H3c . . 109.5 no
H3a C3 H3c . . 109.5 no
H3b C3 H3c . . 109.5 no
Sn2 C4 H4a . . 109.5 no
Sn2 C4 H4b . . 109.5 no
H4a C4 H4b . . 109.5 no
Sn2 C4 H4c . . 109.5 no
H4a C4 H4c . . 109.5 no
H4b C4 H4c . . 109.5 no
C6 C7 H7 . . 119.2 no
C8 C7 H7 . . 119.2 no
C9 C8 H8 . . 120.7 no
C7 C8 H8 . . 120.7 no
C10 C9 H9 . . 119.5 no
C8 C9 H9 . . 119.5 no
C9 C10 H10 . . 120.3 no
C11 C10 H10 . . 120.3 no
C10 C11 H11 . . 119.4 no
C6 C11 H11 . . 119.4 no
C15 C14 H14 . . 119.9 no
C13 C14 H14 . . 119.9 no
C16 C15 H15 . . 119.8 no
C14 C15 H15 . . 119.8 no
C17 C16 H16 . . 120.1 no
C15 C16 H16 . . 120.1 no
C16 C17 H17 . . 120.0 no
C18 C17 H17 . . 120.0 no
C13 C18 H18 . . 119.7 no
C17 C18 H18 . . 119.7 no
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 C1 . 2.096(5) yes
Sn1 C2 . 2.103(5) yes
Sn1 O1 . 2.165(3) yes
Sn1 O3 . 2.232(3) yes
Sn1 O5 . 2.015(2) yes
Sn2 C3 . 2.099(5) yes
Sn2 C4 . 2.089(5) yes
Sn2 O1 3_666 2.800(3) yes
Sn2 O4 . 2.226(3) yes
Sn2 O5 . 2.035(2) yes
Sn2 O5 3_666 2.153(2) yes
O1 C5 . 1.296(5) no
O2 C5 . 1.226(5) no
O3 C12 . 1.231(5) no
O4 C12 . 1.230(5) no
C5 C6 . 1.502(5) no
C6 C7 . 1.361(7) no
C6 C11 . 1.376(6) no
C7 C8 . 1.386(7) no
C8 C9 . 1.369(9) no
C9 C10 . 1.365(9) no
C10 C11 . 1.370(7) no
C12 C13 . 1.495(5) no
C13 C18 . 1.374(5) no
C13 C14 . 1.388(6) no
C14 C15 . 1.372(6) no
C15 C16 . 1.371(6) no
C16 C17 . 1.368(6) no
C17 C18 . 1.377(5) no
C1 H1a . 0.9600 no
C1 H1b . 0.9600 no
C1 H1c . 0.9600 no
C2 H2a . 0.9600 no
C2 H2b . 0.9600 no
C2 H2c . 0.9600 no
C3 H3a . 0.9600 no
C3 H3b . 0.9600 no
C3 H3c . 0.9600 no
C4 H4a . 0.9600 no
C4 H4b . 0.9600 no
C4 H4c . 0.9600 no
C7 H7 . 0.9300 no
C8 H8 . 0.9300 no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C11 H11 . 0.9300 no
C14 H14 . 0.9300 no
C15 H15 . 0.9300 no
C16 H16 . 0.9300 no
C17 H17 . 0.9300 no
C18 H18 . 0.9300 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5 Sn1 O1 C5 . . 178.5(3) no
C1 Sn1 O1 C5 . . -73.1(3) no
C2 Sn1 O1 C5 . . 68.6(3) no
O5 Sn1 O3 C12 . . 5.3(6) no
C1 Sn1 O3 C12 . . -103.9(6) no
C2 Sn1 O3 C12 . . 116.0(6) no
O5 Sn2 O4 C12 . . -0.7(6) no
C4 Sn2 O4 C12 . . 106.5(6) no
C3 Sn2 O4 C12 . . -107.2(6) no
O5 Sn2 O4 C12 3_666 . 2.0(10) no
O1 Sn2 O4 C12 3_666 . 178.9(5) no
C1 Sn1 O5 Sn2 . . 86.2(3) no
C2 Sn1 O5 Sn2 . . -85.9(2) no
O1 Sn1 O5 Sn2 . . -179.9(2) no
O3 Sn1 O5 Sn2 . . 0.0(2) no
C1 Sn1 O5 Sn2 . 3_666 -94.5(2) no
C2 Sn1 O5 Sn2 . 3_666 93.4(2) no
O1 Sn1 O5 Sn2 . 3_666 -0.60(10) no
O3 Sn1 O5 Sn2 . 3_666 179.3(2) no
C4 Sn2 O5 Sn1 . . -87.7(3) no
C3 Sn2 O5 Sn1 . . 86.7(2) no
O5 Sn2 O5 Sn1 3_666 . 179.4(3) no
O4 Sn2 O5 Sn1 . . -1.1(2) no
O1 Sn2 O5 Sn1 3_666 . 179.40(10) no
C4 Sn2 O5 Sn2 . 3_666 92.9(2) no
C3 Sn2 O5 Sn2 . 3_666 -92.7(2) no
O5 Sn2 O5 Sn2 3_666 3_666 0.0 no
O4 Sn2 O5 Sn2 . 3_666 179.5(2) no
O1 Sn2 O5 Sn2 3_666 3_666 0.0(2) no
Sn1 O1 C5 O2 . . -0.8(5) no
Sn1 O1 C5 C6 . . 178.7(3) no
O2 C5 C6 C7 . . 169.9(5) no
O1 C5 C6 C7 . . -9.6(6) no
O2 C5 C6 C11 . . -9.2(6) no
O1 C5 C6 C11 . . 171.3(4) no
C11 C6 C7 C8 . . -1.0(8) no
C5 C6 C7 C8 . . 179.9(5) no
C6 C7 C8 C9 . . 1.6(9) no
C7 C8 C9 C10 . . -2.0(10) no
C8 C9 C10 C11 . . 1.7(9) no
C9 C10 C11 C6 . . -1.0(8) no
C7 C6 C11 C10 . . 0.6(7) no
C5 C6 C11 C10 . . 179.8(4) no
Sn2 O4 C12 O3 . . 4.8(9) no
Sn2 O4 C12 C13 . . -174.7(3) no
Sn1 O3 C12 O4 . . -8.1(9) no
Sn1 O3 C12 C13 . . 171.5(4) no
O4 C12 C13 C18 . . 4.0(6) no
O3 C12 C13 C18 . . -175.6(4) no
O4 C12 C13 C14 . . -175.2(4) no
O3 C12 C13 C14 . . 5.3(6) no
C18 C13 C14 C15 . . -0.1(6) no
C12 C13 C14 C15 . . 179.0(4) no
C13 C14 C15 C16 . . 1.1(7) no
C14 C15 C16 C17 . . -1.2(7) no
C15 C16 C17 C18 . . 0.2(7) no
C14 C13 C18 C17 . . -0.8(6) no
C12 C13 C18 C17 . . -180.0(4) no
C16 C17 C18 C13 . . 0.8(7) no
