#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011151.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_2011151
loop_
_publ_author_name
'Reuter, Hans'
'Pawlak, Rüdiger'
_publ_section_title
;
 Hydrolysis products of diorganotin dihalides. I.
 Bis[1,3-dihydroxo-1,1,3,3-tetrakis(2-methyl-2-phenylpropyl)distannoxane]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              804
_journal_page_last               805
_journal_paper_doi               10.1107/S0108270100006016
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Sn4 O2 (OH)4 (C10 H13)8]'
_chemical_formula_sum            'C80 H108 O6 Sn4'
_chemical_formula_weight         1640.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.19(2)
_cell_angle_beta                 81.944(19)
_cell_angle_gamma                66.91(2)
_cell_formula_units_Z            1
_cell_length_a                   10.878(2)
_cell_length_b                   11.598(3)
_cell_length_c                   17.077(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.07
_cell_volume                     1896.3(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997b)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7739
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  .713
_exptl_absorpt_correction_T_min  .652
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1997b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .25
_refine_diff_density_max         .618
_refine_diff_density_min         -.507
_refine_ls_extinction_coef       .0007(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0339P)²+0.3893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .072
_reflns_number_gt                5394
_reflns_number_total             6615
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1470.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        1896.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011151
_cod_database_fobs_code          2011151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 .96953(2) .86217(2) .542080(10) .03170(7) Uani d . 1 . . Sn
Sn2 .89888(2) 1.03778(2) .683930(10) .03524(8) Uani d . 1 . . Sn
O1 .9655(2) 1.0250(2) .56851(13) .0355(5) Uani d . 1 . . O
O2 .9060(3) .8439(3) .66611(15) .0441(6) Uani d . 1 . . O
H2 .9326 .7693 .6950 .093(3) Uiso d R 1 . . H
O3 .9227(3) 1.2114(3) .65745(18) .0542(7) Uani d . 1 . . O
H3 .8497 1.2707 .6482 .093(3) Uiso d R 1 . . H
C110 1.1459(4) .6894(4) .5483(3) .0526(10) Uani d . 1 . . C
H110A 1.1160 .6174 .5600 .093(3) Uiso calc R 1 . . H
H110B 1.1870 .6963 .4938 .093(3) Uiso calc R 1 . . H
C111 1.2570(4) .6499(4) .6078(3) .0481(9) Uani d . 1 . . C
C112 1.2946(5) .7673(5) .5966(4) .0781(16) Uani d . 1 . . C
H112A 1.3167 .7979 .5400 .093(3) Uiso calc R 1 . . H
H112B 1.3704 .7430 .6291 .093(3) Uiso calc R 1 . . H
H112C 1.2205 .8349 .6138 .093(3) Uiso calc R 1 . . H
C113 1.3800(5) .5422(5) .5817(4) .0803(17) Uani d . 1 . . C
H113A 1.4047 .5734 .5257 .093(3) Uiso calc R 1 . . H
H113B 1.3583 .4675 .5872 .093(3) Uiso calc R 1 . . H
H113C 1.4533 .5190 .6159 .093(3) Uiso calc R 1 . . H
C114 1.2210(5) .5970(4) .6965(3) .0567(11) Uani d . 1 . . C
C115 1.1225(8) .5486(7) .7188(4) .099(2) Uani d . 1 . . C
H115 1.0736 .5467 .6790 .093(3) Uiso calc R 1 . . H
C116 1.0946(12) .5018(10) .8014(6) .162(5) Uani d . 1 . . C
H116 1.0273 .4684 .8162 .093(3) Uiso calc R 1 . . H
C117 1.1619(16) .5040(11) .8586(6) .183(8) Uani d . 1 . . C
H117 1.1381 .4766 .9133 .093(3) Uiso calc R 1 . . H
C118 1.2660(14) .5457(9) .8395(5) .153(6) Uani d . 1 . . C
H118 1.3179 .5414 .8800 .093(3) Uiso calc R 1 . . H
C119 1.2907(8) .5939(6) .7589(4) .100(2) Uani d . 1 . . C
H119 1.3586 .6267 .7452 .093(3) Uiso calc R 1 . . H
C120 .7838(4) .8892(3) .4948(2) .0400(7) Uani d . 1 . . C
H120A .7126 .9502 .5202 .093(3) Uiso calc R 1 . . H
H120B .7849 .9311 .4368 .093(3) Uiso calc R 1 . . H
C121 .7441(4) .7717(4) .5045(2) .0410(8) Uani d . 1 . . C
C122 .8472(5) .6789(5) .4575(3) .0642(13) Uani d . 1 . . C
H122A .8538 .7251 .4015 .093(3) Uiso calc R 1 . . H
H122B .8194 .6090 .4597 .093(3) Uiso calc R 1 . . H
H122C .9328 .6446 .4820 .093(3) Uiso calc R 1 . . H
C123 .6102(5) .8214(5) .4628(3) .0617(12) Uani d . 1 . . C
H123A .6196 .8633 .4061 .093(3) Uiso calc R 1 . . H
H123B .5431 .8823 .4892 .093(3) Uiso calc R 1 . . H
H123C .5841 .7497 .4669 .093(3) Uiso calc R 1 . . H
C124 .7278(4) .7055(4) .5943(3) .0456(8) Uani d . 1 . . C
C125 .8010(7) .5764(5) .6290(4) .0800(16) Uani d . 1 . . C
H125 .8655 .5275 .5973 .093(3) Uiso calc R 1 . . H
C126 .7802(13) .5198(9) .7085(5) .140(4) Uani d . 1 . . C
H126 .8306 .4325 .7299 .093(3) Uiso calc R 1 . . H
C127 .6902(12) .5848(11) .7568(5) .136(4) Uani d . 1 . . C
H127 .6774 .5436 .8110 .093(3) Uiso calc R 1 . . H
C128 .6151(8) .7156(10) .7253(4) .106(3) Uani d . 1 . . C
H128 .5527 .7627 .7586 .093(3) Uiso calc R 1 . . H
C129 .6338(5) .7759(6) .6434(3) .0680(13) Uani d . 1 . . C
H129 .5832 .8631 .6220 .093(3) Uiso calc R 1 . . H
C210 .6841(4) 1.1042(4) .6894(2) .0456(8) Uani d . 1 . . C
H210A .6509 1.1802 .6441 .093(3) Uiso calc R 1 . . H
H210B .6596 1.0375 .6801 .093(3) Uiso calc R 1 . . H
C211 .6086(4) 1.1391(4) .7683(2) .0474(9) Uani d . 1 . . C
C212 .4584(5) 1.1717(7) .7597(3) .0750(15) Uani d . 1 . . C
H212A .4461 1.0972 .7536 .093(3) Uiso calc R 1 . . H
H212B .4260 1.2426 .7124 .093(3) Uiso calc R 1 . . H
H212C .4097 1.1954 .8076 .093(3) Uiso calc R 1 . . H
C213 .6257(5) 1.2592(5) .7779(3) .0626(12) Uani d . 1 . . C
H213A .5948 1.3292 .7299 .093(3) Uiso calc R 1 . . H
H213B .7184 1.2398 .7847 .093(3) Uiso calc R 1 . . H
H213C .5745 1.2839 .8250 .093(3) Uiso calc R 1 . . H
C214 .6568(4) 1.0241(4) .8438(3) .0510(9) Uani d . 1 . . C
C215 .6991(7) .8980(6) .8386(4) .0809(17) Uani d . 1 . . C
H215 .7018 .8814 .7881 .093(3) Uiso calc R 1 . . H
C216 .7379(9) .7947(7) .9084(5) .115(3) Uani d . 1 . . C
H216 .7684 .7098 .9040 .093(3) Uiso calc R 1 . . H
C217 .7309(9) .8186(10) .9830(5) .124(3) Uani d . 1 . . C
H217 .7534 .7499 1.0297 .093(3) Uiso calc R 1 . . H
C218 .6923(10) .9392(9) .9890(4) .120(3) Uani d . 1 . . C
H218 .6898 .9549 1.0397 .093(3) Uiso calc R 1 . . H
C219 .6554(7) 1.0424(7) .9197(3) .0845(18) Uani d . 1 . . C
H219 .6290 1.1264 .9250 .093(3) Uiso calc R 1 . . H
C220 1.0341(4) .9157(4) .7812(2) .0512(9) Uani d . 1 . . C
H220A .9841 .8744 .8235 .093(3) Uiso calc R 1 . . H
H220B 1.1022 .8475 .7598 .093(3) Uiso calc R 1 . . H
C221 1.1078(4) .9687(5) .8242(2) .0513(10) Uani d . 1 . . C
C222 1.0077(6) 1.0730(5) .8635(3) .0765(16) Uani d . 1 . . C
H222A .9516 1.0368 .9027 .093(3) Uiso calc R 1 . . H
H222B .9535 1.1433 .8219 .093(3) Uiso calc R 1 . . H
H222C 1.0550 1.1045 .8904 .093(3) Uiso calc R 1 . . H
C223 1.1962(6) 1.0253(7) .7624(4) .0871(19) Uani d . 1 . . C
H223A 1.2590 .9595 .7378 .093(3) Uiso calc R 1 . . H
H223B 1.2436 1.0568 .7893 .093(3) Uiso calc R 1 . . H
H223C 1.1421 1.0956 .7208 .093(3) Uiso calc R 1 . . H
C224 1.1910(4) .8556(5) .8928(2) .0538(10) Uani d . 1 . . C
C225 1.1296(5) .7897(6) .9551(3) .0694(14) Uani d . 1 . . C
H225 1.0374 .8134 .9553 .093(3) Uiso calc R 1 . . H
C226 1.2025(7) .6880(7) 1.0180(3) .0905(19) Uani d . 1 . . C
H226 1.1587 .6451 1.0595 .093(3) Uiso calc R 1 . . H
C227 1.3371(7) .6517(7) 1.0188(4) .091(2) Uani d . 1 . . C
H227 1.3856 .5834 1.0605 .093(3) Uiso calc R 1 . . H
C228 1.4005(6) .7147(7) .9589(4) .091(2) Uani d . 1 . . C
H228 1.4928 .6899 .9595 .093(3) Uiso calc R 1 . . H
C229 1.3286(5) .8163(6) .8966(3) .0718(14) Uani d . 1 . . C
H229 1.3737 .8593 .8561 .093(3) 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -.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
_geom_angle_publ_flag
O1 Sn1 O2 . 74.57(10) y
O1 Sn1 C110 . 123.75(15) y
O2 Sn1 C110 . 102.28(14) y
O1 Sn1 C120 . 112.75(12) y
O2 Sn1 C120 . 97.29(13) y
C110 Sn1 C120 . 123.19(16) y
O1 Sn1 O1 2_776 73.19(9) y
O2 Sn1 O1 2_776 147.75(9) y
C110 Sn1 O1 2_776 94.94(14) y
C120 Sn1 O1 2_776 95.71(12) y
O1 Sn2 O3 . 88.71(11) y
O1 Sn2 C220 . 117.14(14) y
O3 Sn2 C220 . 104.28(15) y
O1 Sn2 C210 . 109.07(12) y
O3 Sn2 C210 . 99.93(15) y
C220 Sn2 C210 . 127.61(16) y
O1 Sn2 O2 . 70.34(9) y
O3 Sn2 O2 . 159.00(10) y
C220 Sn2 O2 . 84.83(14) y
C210 Sn2 O2 . 88.70(14) y
Sn2 O1 Sn1 . 114.13(11) y
Sn2 O1 Sn1 2_776 139.02(12) y
Sn1 O1 Sn1 2_776 106.81(9) y
Sn1 O2 Sn2 . 100.87(10) y
C111 C110 Sn1 . 121.9(3) ?
C114 C111 C112 . 111.9(4) ?
C114 C111 C110 . 114.0(4) ?
C112 C111 C110 . 107.5(4) ?
C114 C111 C113 . 107.9(4) ?
C112 C111 C113 . 107.8(4) ?
C110 C111 C113 . 107.5(4) ?
C115 C114 C119 . 116.5(6) ?
C115 C114 C111 . 123.0(5) ?
C119 C114 C111 . 120.5(6) ?
C114 C115 C116 . 120.0(9) ?
C117 C116 C115 . 121.1(12) ?
C116 C117 C118 . 121.3(10) ?
C119 C118 C117 . 117.2(11) ?
C118 C119 C114 . 123.8(10) ?
C121 C120 Sn1 . 120.2(2) ?
C124 C121 C123 . 108.9(3) ?
C124 C121 C122 . 112.7(4) ?
C123 C121 C122 . 106.6(4) ?
C124 C121 C120 . 111.6(3) ?
C123 C121 C120 . 107.8(3) ?
C122 C121 C120 . 109.0(3) ?
C125 C124 C129 . 118.0(5) ?
C125 C124 C121 . 122.8(4) ?
C129 C124 C121 . 119.2(4) ?
C126 C125 C124 . 121.0(8) ?
C127 C126 C125 . 122.2(9) ?
C126 C127 C128 . 119.1(7) ?
C127 C128 C129 . 119.9(7) ?
C124 C129 C128 . 119.8(6) ?
C211 C210 Sn2 . 118.6(3) ?
C213 C211 C214 . 111.5(4) ?
C213 C211 C212 . 108.5(4) ?
C214 C211 C212 . 107.8(4) ?
C213 C211 C210 . 109.5(3) ?
C214 C211 C210 . 111.2(3) ?
C212 C211 C210 . 108.3(4) ?
C219 C214 C215 . 116.9(5) ?
C219 C214 C211 . 121.6(5) ?
C215 C214 C211 . 121.5(4) ?
C214 C215 C216 . 120.7(6) ?
C217 C216 C215 . 119.9(8) ?
C218 C217 C216 . 120.2(7) ?
C217 C218 C219 . 120.1(7) ?
C214 C219 C218 . 122.1(7) ?
C221 C220 Sn2 . 122.4(3) ?
C223 C221 C222 . 109.6(5) ?
C223 C221 C220 . 109.3(4) ?
C222 C221 C220 . 110.4(4) ?
C223 C221 C224 . 111.2(4) ?
C222 C221 C224 . 108.2(4) ?
C220 C221 C224 . 108.1(4) ?
C225 C224 C229 . 116.4(5) ?
C225 C224 C221 . 120.5(4) ?
C229 C224 C221 . 123.1(5) ?
C224 C225 C226 . 121.5(5) ?
C227 C226 C225 . 120.1(6) ?
C228 C227 C226 . 119.9(6) ?
C227 C228 C229 . 120.2(6) ?
C228 C229 C224 . 121.8(6) ?
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 O1 . 2.049(2) y
Sn1 O2 . 2.110(2) y
Sn1 C110 . 2.151(4) y
Sn1 C120 . 2.155(4) y
Sn1 O1 2_776 2.168(2) y
Sn2 O1 . 2.029(2) y
Sn2 O3 . 2.043(3) y
Sn2 C220 . 2.149(4) y
Sn2 C210 . 2.151(4) y
Sn2 O2 . 2.325(3) y
O1 Sn1 2_776 2.168(2) ?
C110 C111 . 1.530(6) ?
C111 C114 . 1.519(6) ?
C111 C112 . 1.525(7) ?
C111 C113 . 1.546(6) ?
C114 C115 . 1.358(8) ?
C114 C119 . 1.378(8) ?
C115 C116 . 1.393(10) ?
C116 C117 . 1.312(18) ?
C117 C118 . 1.363(18) ?
C118 C119 . 1.360(12) ?
C120 C121 . 1.543(5) ?
C121 C124 . 1.523(5) ?
C121 C123 . 1.536(6) ?
C121 C122 . 1.537(5) ?
C124 C125 . 1.383(7) ?
C124 C129 . 1.385(7) ?
C125 C126 . 1.357(10) ?
C126 C127 . 1.328(14) ?
C127 C128 . 1.391(13) ?
C128 C129 . 1.396(8) ?
C210 C211 . 1.549(5) ?
C211 C213 . 1.531(6) ?
C211 C214 . 1.536(6) ?
C211 C212 . 1.545(6) ?
C214 C219 . 1.370(7) ?
C214 C215 . 1.375(7) ?
C215 C216 . 1.397(9) ?
C216 C217 . 1.366(12) ?
C217 C218 . 1.324(12) ?
C218 C219 . 1.390(9) ?
C220 C221 . 1.539(6) ?
C221 C223 . 1.510(7) ?
C221 C222 . 1.527(6) ?
C221 C224 . 1.545(6) ?
C224 C225 . 1.376(7) ?
C224 C229 . 1.388(7) ?
C225 C226 . 1.395(8) ?
C226 C227 . 1.356(10) ?
C227 C228 . 1.350(10) ?
C228 C229 . 1.384(8) ?
