#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005024.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_2005024
loop_
_publ_author_name
'Ng, S. W.'
'Kumar Das, V. G.'
_publ_section_title
;
 [(N,N-Dimethylthiocarbamoylthio)acetato]trimethyltin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1371
_journal_page_last               1373
_journal_paper_doi               10.1107/S0108270196001874
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[(CH3)3Sn] [O2CCH2S2CN(CH3)2]'
_chemical_formula_sum            'C8 H17 N O2 S2 Sn'
_chemical_formula_weight         342.04
_chemical_name_systematic
;
(N,N-Dimethyldithiocarbamoylacetato)trimethyltin
;
_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
_cell_angle_alpha                108.270(10)
_cell_angle_beta                 101.26(2)
_cell_angle_gamma                100.02(2)
_cell_formula_units_Z            4
_cell_length_a                   9.761(2)
_cell_length_b                   12.422(2)
_cell_length_c                   12.486(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1364.2(5)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction        'Xtal3.0 (Hall & Stewart, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8375
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        7.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.806
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment
'H atoms were located and refined with U fixed at 0.1\%A^2^'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_obs          0.0385
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0602P)^2^ + 0.1270P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0991
_refine_ls_wR_factor_obs         0.0928
_reflns_number_observed          6548
_reflns_number_total             7938
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1073.cif
_cod_data_source_block           ipt150
_cod_original_cell_volume        1364.3(4)
_cod_original_formula_sum        'C8 H17 N1 O2 S2 Sn1'
_cod_database_code               2005024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_type_symbol
Sn1A 1 1.28582(2) .23808(2) .24316(2) .04002(7) Uani d Sn
S1A 1 .98394(10) .52150(9) .17418(11) .0657(3) Uani d S
S2A 1 .7536(2) .59011(13) .2885(2) .0956(5) Uani d S
O1A 1 1.1347(2) .3446(2) .2024(2) .0526(6) Uani d O
O2A 1 .9980(3) .2695(2) .2949(2) .0551(6) Uani d O
N1A 1 .8842(3) .7029(3) .1762(3) .0588(7) Uani d N
C1A 1 1.3384(6) .3335(5) .4231(4) .0714(12) Uani d C
C2A 1 1.1313(5) .0765(4) .1495(5) .0678(11) Uani d C
C3A 1 1.4149(5) .2890(5) .1411(5) .0689(11) Uani d C
C4A 1 1.0242(3) .3344(3) .2406(3) .0483(7) Uani d C
C5A 1 .9153(5) .4014(5) .2154(6) .083(2) Uani d C
C6A 1 .8695(3) .6129(3) .2130(3) .0481(7) Uani d C
C7A 1 .9847(7) .7236(6) .1087(8) .096(2) Uani d C
C8A 1 .8020(8) .7897(5) .2064(7) .095(2) Uani d C
Sn1B 1 .79145(2) .16842(2) .33868(2) .04185(7) Uani d Sn
S1B 1 .38309(10) -0.15048(7) .35545(7) .0491(2) Uani d S
S2B 1 .36605(11) -0.16700(8) .10749(8) .0563(2) Uani d S
O1B 1 .6138(2) .0559(2) .3695(2) .0438(5) Uani d O
O2B 1 .4638(2) .1423(2) .2928(2) .0518(5) Uani d O
N1B 1 .3823(3) -0.3391(2) .1895(2) .0518(6) Uani d N
C1B 1 .7676(5) .3321(4) .4388(4) .0659(10) Uani d C
C2B 1 .7141(5) .0847(4) .1559(3) .0586(9) Uani d C
C3B 1 .9448(5) .1096(5) .4349(5) .0755(13) Uani d C
C4B 1 .4887(3) .0665(3) .3350(3) .0405(6) Uani d C
C5B 1 .3636(4) -.0110(3) .3521(3) .0467(7) Uani d C
C6B 1 .3783(3) -0.2280(3) .2087(3) .0418(6) Uani d C
C7B 1 .3876(5) -0.3905(4) .2796(4) .0613(9) Uani d C
C8B 1 .3799(7) -0.4166(4) .0746(4) .0789(14) Uani d C
H1A 1 1.302(6) .394(5) .435(5) .100 Uiso d H
H2A 1 1.424(7) .349(5) .454(5) .100 Uiso d H
H3A 1 1.311(6) .280(5) .456(5) .100 Uiso d H
H4A 1 1.082(6) .057(5) .217(5) .100 Uiso d H
H5A 1 1.073(7) .085(5) .111(5) .100 Uiso d H
H6A 1 1.186(6) .024(5) .109(5) .100 Uiso d H
H7A 1 1.442(6) .227(5) .101(5) .100 Uiso d H
H8A 1 1.359(6) .320(5) .099(5) .100 Uiso d H
H9A 1 1.510(7) .331(5) .175(5) .100 Uiso d H
H10A 1 .896(7) .431(5) .286(5) .100 Uiso d H
H11A 1 .845(6) .347(5) .153(5) .100 Uiso d H
H12A 1 1.066(7) .752(5) .160(5) .100 Uiso d H
H13A 1 .984(6) .777(5) .074(5) .100 Uiso d H
H14A 1 1.005(7) .666(5) .070(5) .100 Uiso d H
H15A 1 .706(6) .743(5) .169(5) .100 Uiso d H
H16A 1 .788(7) .801(5) .276(6) .100 Uiso d H
H17A 1 .808(7) .827(6) .175(5) .100 Uiso d H
H1B 1 .709(6) .321(5) .487(5) .100 Uiso d H
H2B 1 .723(6) .370(5) .389(5) .100 Uiso d H
H3B 1 .865(6) .385(5) .478(5) .100 Uiso d H
H4B 1 .656(7) .030(6) .140(5) .100 Uiso d H
H5B 1 .772(7) .061(5) .125(5) .100 Uiso d H
H6B 1 .649(6) .120(5) .124(5) .100 Uiso d H
H7B 1 .903(6) .049(5) .446(5) .100 Uiso d H
H8B 1 .955(7) .146(6) .501(5) .100 Uiso d H
H9B 1 1.034(7) .093(5) .419(5) .100 Uiso d H
H10B 1 .343(6) .031(5) .429(5) .100 Uiso d H
H11B 1 .276(6) -.018(5) .287(5) .100 Uiso d H
H12B 1 .468(6) -0.342(5) .344(5) .100 Uiso d H
H13B 1 .394(6) -0.456(5) .249(5) .100 Uiso d H
H14B 1 .301(6) -0.366(5) .321(5) .100 Uiso d H
H15B 1 .293(7) -0.440(5) .031(5) .100 Uiso d H
H16B 1 .434(6) -0.463(5) .087(5) .100 Uiso d H
H17B 1 .396(6) -0.371(5) .027(5) .100 Uiso d 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C1A Sn1A C2A . 127.0(2) yes
C1A Sn1A C3A . 119.5(2) yes
C1A Sn1A O1A . 92.3(2) yes
C1A Sn1A O2B 1_655 85.3(2) yes
C2A Sn1A C3A . 112.8(2) yes
C2A Sn1A O1A . 94.00(10) yes
C2A Sn1A O2B 1_655 91.50(10) yes
C3A Sn1A O1A . 91.40(10) yes
C3A Sn1A O2B 1_655 85.40(10) yes
O1A Sn1A O2B 1_655 174.44(8) yes
C5A S1A C6A . 101.6(2) yes
C4A O1A Sn1A . 115.4(2) yes
C4A O2A Sn1B . 138.9(2) yes
C6A N1A C7A . 123.3(3) yes
C6A N1A C8A . 120.6(4) yes
C7A N1A C8A . 116.0(4) yes
O1A C4A O2A . 123.4(3) yes
O1A C4A C5A . 119.0(3) yes
O2A C4A C5A . 117.6(3) yes
C4A C5A S1A . 113.8(3) yes
N1A C6A S1A . 114.1(3) yes
N1A C6A S2A . 122.6(3) yes
S1A C6A S2A . 123.3(2) yes
C1B Sn1B C2B . 126.3(2) yes
C1B Sn1B C3B . 112.3(2) yes
C1B Sn1B O1B . 98.20(10) yes
C1B Sn1B O2A . 89.10(10) yes
C2B Sn1B C3B . 120.1(2) yes
C2B Sn1B O1B . 92.50(10) yes
C2B Sn1B O2A . 84.50(10) yes
C3B Sn1B O1B . 90.7(2) yes
C3B Sn1B O2A . 84.8(2) yes
O1B Sn1B O2A . 172.49(8) yes
C5B S1B C6B . 102.6(2) yes
C4B O1B Sn1B . 116.8(2) yes
C4B O2B Sn1A 1_455 143.5(2) yes
C6B N1B C7B . 123.3(3) yes
C6B N1B C8B . 120.8(3) yes
C7B N1B C8B . 115.9(3) yes
O1B C4B O2B . 123.0(3) yes
O1B C4B C5B . 118.5(3) yes
O2B C4B C5B . 118.4(3) yes
C4B C5B S1B . 117.3(2) yes
N1B C6B S1B . 112.6(2) yes
N1B C6B S2B . 124.9(2) yes
S1B C6B S2B . 122.4(2) yes
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
Sn1A C1A . 2.095(4) yes
Sn1A C2A . 2.111(4) yes
Sn1A C3A . 2.113(4) yes
Sn1A O1A . 2.234(2) yes
Sn1A O2B 1_655 2.363(2) yes
S1A C5A . 1.791(4) yes
S1A C6A . 1.755(3) yes
S2A C6A . 1.649(4) yes
O1A C4A . 1.265(4) yes
O2A C4A . 1.231(4) yes
O2A Sn1B . 2.433(2) yes
N1A C6A . 1.332(4) yes
N1A C7A . 1.453(7) yes
N1A C8A . 1.453(6) yes
C4A C5A . 1.503(5) yes
Sn1B C1B . 2.106(4) yes
Sn1B C2B . 2.104(4) yes
Sn1B C3B . 2.109(4) yes
Sn1B O1B . 2.205(2) yes
S1B C5B . 1.788(3) yes
S1B C6B . 1.770(3) yes
S2B C6B . 1.661(3) yes
O1B C4B . 1.257(4) yes
O2B C4B . 1.250(4) yes
O2B Sn1A 1_455 2.363(2) yes
N1B C6B . 1.333(4) yes
N1B C7B . 1.454(5) yes
N1B C8B . 1.449(5) yes
C4B C5B . 1.512(4) yes
