#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/86/2008627.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_2008627
loop_
_publ_author_name
'Lo, Kong Mun'
'Kumar Das, V. G.'
'Ng, Seik Weng'
_publ_section_title
;
 Triphenyltin N,N-dimethylthiocarbamoylacetate,
 triphenyltin N,N-pentamethylenecarbamoylthioacetate and
 cyclopentyldiphenyltin N,N-dimethylthiocarbamoylacetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              889
_journal_page_last               894
_journal_paper_doi               10.1107/S0108270199001286
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C6 H5)3(C5 H8 N O3 S)]'
_chemical_formula_moiety         '[Sn(C6H5)3(C5H8NO3S)]'
_chemical_formula_sum            'C23 H23 N O3 S Sn'
_chemical_formula_weight         512.17
_chemical_name_systematic
;
 catena-poly[triphenyltin-μ-(N,N-dimethylthiocarbamoylacetato)-O: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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.1930(10)
_cell_length_b                   17.562(2)
_cell_length_c                   21.840(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     4634.4(9)
_computing_cell_refinement
'CELDIM in CAD-4 VAX/PC Fortran System (Enraf-Nonius, 1988)'
_computing_data_collection       'CAD-4/PC (Kretschmar, 1994)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-scan
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8547
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.631
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0531P)²+4.1675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108
_reflns_number_gt                5931
_reflns_number_total             8138
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1236.cif
_cod_data_source_block           ipt186
_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 
;
_cod_original_cell_volume        4634.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008627
_cod_database_fobs_code          2008627
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_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
Sn1A .31677(3) .49909(2) .26811(2) .04900(10) Uani d . 1 . . Sn
S1A .1117(2) .2778(2) .34420(10) .1250(8) Uani d . 1 . . S
N1A .0457(5) .3618(5) .4331(4) .150(4) Uani d . 1 . . N
O1A .2966(3) .4202(2) .3436(2) .0630(10) Uani d . 1 . . O
O2A .4389(3) .3435(2) .3397(2) .0550(10) Uani d . 1 . . O
O3A .2274(4) .3476(3) .4391(2) .0910(10) Uani d . 1 . . O
C1A .3126(3) .4144(2) .1985(2) .0560(10) Uani d G 1 . . C
C2A .3637(3) .4278(2) .1463(2) .078(2) Uani d G 1 . . C
C3A .3632(4) .3717(3) .1014(2) .091(2) Uani d G 1 . . C
C4A .3117(4) .3023(2) .1086(2) .095(2) Uani d G 1 . . C
C5A .2607(4) .2889(2) .1608(2) .091(2) Uani d G 1 . . C
C7A .4710(2) .5393(2) .3116(2) .0540(10) Uani d G 1 . . C
C6A .2612(3) .3450(2) .2058(2) .073(2) Uani d G 1 . . C
C8A .4789(4) .5769(3) .3681(2) .091(2) Uani d G 1 . . C
C9A .5816(5) .6001(3) .3975(2) .112(3) Uani d G 1 . . C
C10A .6765(3) .5857(3) .3705(3) .108(3) Uani d G 1 . . C
C11A .6686(3) .5481(3) .3141(3) .124(3) Uani d G 1 . . C
C12A .5659(3) .5249(3) .2847(2) .094(2) Uani d G 1 . . C
C13A .1693(2) .5518(2) .2896(2) .0520(10) Uani d G 1 . . C
C14A .1596(3) .6307(2) .2888(2) .0600(10) Uani d G 1 . . C
C15A .0629(4) .6648(2) .3025(2) .081(2) Uani d G 1 . . C
C16A -.0241(3) .6200(3) .3169(2) .107(3) Uani d G 1 . . C
C17A -.0144(3) .5412(3) .3177(2) .115(3) Uani d G 1 . . C
C18A .0823(3) .5071(2) .3040(2) .078(2) Uani d G 1 . . C
C19A .3557(4) .3640(3) .3627(2) .0500(10) Uani d . 1 . . C
C20A .3244(5) .3216(4) .4172(3) .069(2) Uani d . 1 . . C
C21A .1291(6) .3315(4) .4093(3) .083(2) Uani d . 1 . . C
C22A .0940(10) .4017(6) .4915(4) .222(8) Uani d . 1 . . C
C23A -.0668(6) .3495(7) .4075(5) .154(4) Uani d . 1 . . C
Sn1B .58286(3) .25372(2) .357410(10) .04470(10) Uani d . 1 . . Sn
S1B .7956(2) .04650(10) .49560(10) .0980(6) Uani d . 1 . . S
O1B .7287(3) .1793(2) .3775(2) .0520(10) Uani d . 1 . . O
O2B .6760(3) .0929(2) .3056(2) .0510(10) Uani d . 1 . . O
O3B .9197(3) .1063(2) .4178(2) .0620(10) Uani d . 1 . . O
N1B .9813(4) .1262(3) .5149(2) .0760(10) Uani d . 1 . . N
C1B .6483(3) .3155(2) .43850(10) .0470(10) Uani d G 1 . . C
C2B .7084(3) .2770(2) .4875(2) .0610(10) Uani d G 1 . . C
C3B .7583(3) .3173(2) .53860(10) .074(2) Uani d G 1 . . C
C4B .7479(3) .3960(2) .54070(10) .077(2) Uani d G 1 . . C
C5B .6878(3) .4345(2) .4916(2) .074(2) Uani d G 1 . . C
C6B .6379(3) .3943(2) .44050(10) .0580(10) Uani d G 1 . . C
C7B .4652(3) .1658(2) .3650(2) .0520(10) Uani d G 1 . . C
C8B .3665(3) .1638(2) .3250(2) .077(2) Uani d G 1 . . C
C9B .2869(3) .1093(3) .3329(2) .098(2) Uani d G 1 . . C
C10B .3060(4) .0568(2) .3807(2) .096(2) Uani d G 1 . . C
C11B .4047(4) .0588(2) .4208(2) .097(2) Uani d G 1 . . C
C12B .4843(3) .1133(2) .4129(2) .076(2) Uani d G 1 . . C
C13B .6267(3) .2900(2) .27160(10) .0510(10) Uani d G 1 . . C
C14B .7093(4) .3444(3) .2710(2) .121(3) Uani d G 1 . . C
C15B .7415(4) .3676(3) .2152(2) .151(4) Uani d G 1 . . C
C16B .6910(5) .3365(3) .1600(2) .096(2) Uani d G 1 . . C
C17B .6084(4) .2821(3) .16060(10) .096(2) Uani d G 1 . . C
C18B .5762(3) .2588(2) .2163(2) .081(2) Uani d G 1 . . C
C19B .7425(4) .1187(3) .3494(2) .0500(10) Uani d . 1 . . C
C20B .8461(5) .0740(3) .3685(3) .070(2) Uani d . 1 . . C
C21B .9015(4) .0945(3) .4764(3) .0560(10) Uani d . 1 . . C
C22B 1.0759(6) .1646(5) .4946(4) .119(3) Uani d . 1 . . C
C23B .9813(7) .1187(5) .5814(3) .125(3) Uani d . 1 . . C
H2A .3981 .4742 .1415 .117 Uiso calc R 1 . . H
H3A .3974 .3806 .0664 .137 Uiso calc R 1 . . H
H4A .3114 .2648 .0785 .143 Uiso calc R 1 . . H
H5A .2262 .2425 .1657 .137 Uiso calc R 1 . . H
H6A .2270 .3361 .2407 .109 Uiso calc R 1 . . H
H8A .4154 .5865 .3861 .136 Uiso calc R 1 . . H
H9A .5868 .6252 .4353 .167 Uiso calc R 1 . . H
H10A .7452 .6012 .3902 .161 Uiso calc R 1 . . H
H11A .7321 .5385 .2961 .186 Uiso calc R 1 . . H
H12A .5607 .4998 .2469 .141 Uiso calc R 1 . . H
H14A .2179 .6606 .2792 .090 Uiso calc R 1 . . H
H15A .0565 .7176 .3019 .122 Uiso calc R 1 . . H
H16A -.0888 .6428 .3260 .161 Uiso calc R 1 . . H
H17A -.0726 .5112 .3273 .172 Uiso calc R 1 . . H
H18A .0888 .4543 .3046 .116 Uiso calc R 1 . . H
H20A .3147 .2683 .4060 .103 Uiso calc R 1 . . H
H20B .3853 .3248 .4505 .103 Uiso calc R 1 . . H
H22A .0349 .4246 .5104 .333 Uiso calc R 1 . . H
H22B .1441 .4405 .4820 .333 Uiso calc R 1 . . H
H22C .1321 .3655 .5195 .333 Uiso calc R 1 . . H
H23A -.1146 .3764 .4316 .232 Uiso calc R 1 . . H
H23B -.0831 .2961 .4080 .232 Uiso calc R 1 . . H
H23C -.0784 .3678 .3657 .232 Uiso calc R 1 . . H
H2B .7153 .2243 .4862 .092 Uiso calc R 1 . . H
H3B .7985 .2915 .5715 .111 Uiso calc R 1 . . H
H4B .7813 .4230 .5748 .116 Uiso calc R 1 . . H
H5B .6809 .4872 .4930 .111 Uiso calc R 1 . . H
H6B .5977 .4200 .4077 .087 Uiso calc R 1 . . H
H8B .3537 .1989 .2930 .115 Uiso calc R 1 . . H
H9B .2208 .1080 .3061 .146 Uiso calc R 1 . . H
H10B .2527 .0204 .3860 .144 Uiso calc R 1 . . H
H11B .4174 .0237 .4528 .145 Uiso calc R 1 . . H
H12B .5504 .1146 .4397 .114 Uiso calc R 1 . . H
H14B .7431 .3652 .3079 .181 Uiso calc R 1 . . H
H15B .7968 .4040 .2149 .226 Uiso calc R 1 . . H
H16B .7125 .3521 .1227 .144 Uiso calc R 1 . . H
H17B .5746 .2613 .1237 .144 Uiso calc R 1 . . H
H18B .5209 .2225 .2167 .122 Uiso calc R 1 . . H
H20C .8256 .0234 .3807 .105 Uiso calc R 1 . . H
H20D .8854 .0684 .3330 .105 Uiso calc R 1 . . H
H22D 1.1234 .1836 .5299 .179 Uiso calc R 1 . . H
H22E 1.0505 .2063 .4679 .179 Uiso calc R 1 . . H
H22F 1.1162 .1293 .4725 .179 Uiso calc R 1 . . H
H23D 1.0443 .1449 .6028 .187 Uiso calc R 1 . . H
H23E .9850 .0658 .5925 .187 Uiso calc R 1 . . H
H23F .9147 .1405 .5928 .187 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'
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 C7A . 119.4(2) yes
C1A Sn1A C13A . 121.50(10) yes
C1A Sn1A O1A . 95.9(2) yes
C1A Sn1A O2B 2_655 90.00(10) yes
C7A Sn1A C13A . 118.9(2) yes
C7A Sn1A O1A . 93.20(10) yes
C7A Sn1A O2B 2_655 87.70(10) yes
C13A Sn1A O1A . 85.70(10) yes
C13A Sn1A O2B 2_655 87.50(10) yes
O1A Sn1A O2B 2_655 172.70(10) yes
C19A O1A Sn1A . 128.8(3) yes
C19B O2B Sn1A 2_645 135.0(3) yes
C21A N1A C23A . 123.0(10) no
C21A N1A C22A . 106.9(8) no
C23A N1A C22A . 130.0(10) no
C21A O3A C20A . 120.8(6) no
C2A C1A C6A . 120.0 no
C2A C1A Sn1A . 120.0(2) no
C6A C1A Sn1A . 120.0(2) no
C3A C2A C1A . 120.0 no
C2A C3A C4A . 120.0 no
C5A C4A C3A . 120.0 no
C4A C5A C6A . 120.0 no
C5A C6A C1A . 120.0 no
C8A C7A C12A . 120.0 no
C8A C7A Sn1A . 120.6(2) no
C12A C7A Sn1A . 119.3(2) no
C9A C8A C7A . 120.0 no
C8A C9A C10A . 120.0 no
C11A C10A C9A . 120.0 no
C10A C11A C12A . 120.0 no
C11A C12A C7A . 120.0 no
C14A C13A C18A . 120.0 no
C14A C13A Sn1A . 120.2(2) no
C18A C13A Sn1A . 119.8(2) no
C13A C14A C15A . 120.0 no
C16A C15A C14A . 120.0 no
C17A C16A C15A . 120.0 no
C16A C17A C18A . 120.0 no
C17A C18A C13A . 120.0 no
O1A C19A O2A . 123.7(5) no
O1A C19A C20A . 117.3(5) no
O2A C19A C20A . 119.0(5) no
O3A C20A C19A . 115.1(5) no
O3A C21A N1A . 114.8(7) no
O3A C21A S1A . 122.5(6) no
N1A C21A S1A . 122.7(6) no
C1B Sn1B C7B . 118.90(10) yes
C1B Sn1B C13B . 118.10(10) yes
C1B Sn1B O1B . 86.30(10) yes
C1B Sn1B O2A . 89.00(10) yes
C7B Sn1B C13B . 122.70(10) yes
C7B Sn1B O1B . 95.10(10) yes
C7B Sn1B O2A . 90.20(10) yes
C13B Sn1B O1B . 93.60(10) yes
C13B Sn1B O2A . 85.70(10) yes
O1B Sn1B O2A . 174.20(10) yes
C19B O1B Sn1B . 124.4(3) yes
C19A O2A Sn1B . 139.3(3) yes
C21B O3B C20B . 119.4(4) no
C21B N1B C22B . 123.2(5) no
C21B N1B C23B . 119.8(6) no
C22B N1B C23B . 116.8(6) no
C2B C1B C6B . 120.0 no
C2B C1B Sn1B . 119.4(2) no
C6B C1B Sn1B . 120.4(2) no
C1B C2B C3B . 120.0 no
C4B C3B C2B . 120.0 no
C3B C4B C5B . 120.0 no
C4B C5B C6B . 120.0 no
C5B C6B C1B . 120.0 no
C8B C7B C12B . 120.0 no
C8B C7B Sn1B . 120.3(2) no
C12B C7B Sn1B . 119.6(2) no
C9B C8B C7B . 120.0 no
C8B C9B C10B . 120.0 no
C11B C10B C9B . 120.0 no
C12B C11B C10B . 120.0 no
C11B C12B C7B . 120.0 no
C14B C13B C18B . 120.0 no
C14B C13B Sn1B . 119.0(2) no
C18B C13B Sn1B . 121.0(2) no
C13B C14B C15B . 120.0 no
C16B C15B C14B . 120.0 no
C15B C16B C17B . 120.0 no
C18B C17B C16B . 120.0 no
C17B C18B C13B . 120.0 no
O1B C19B O2B . 124.5(5) no
O1B C19B C20B . 118.2(5) no
O2B C19B C20B . 117.3(5) no
O3B C20B C19B . 115.0(5) no
N1B C21B O3B . 109.8(5) no
N1B C21B S1B . 126.3(5) no
O3B C21B S1B . 123.9(4) 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
Sn1A C1A . 2.122(3) yes
Sn1A C7A . 2.112(3) yes
Sn1A C13A . 2.130(2) yes
Sn1A O1A . 2.193(3) yes
Sn1A O2B 2_655 2.314(3) yes
S1A C21A . 1.696(8) no
N1A C21A . 1.320(10) no
N1A C23A . 1.430(10) no
N1A C22A . 1.500(10) no
O1A C19A . 1.260(6) no
O2A C19A . 1.245(6) no
O3A C21A . 1.315(7) no
O3A C20A . 1.411(6) no
C1A C2A . 1.3900 no
C1A C6A . 1.3900 no
C2A C3A . 1.3900 no
C3A C4A . 1.3900 no
C4A C5A . 1.3900 no
C5A C6A . 1.3900 no
C7A C8A . 1.3900 no
C7A C12A . 1.3900 no
C8A C9A . 1.3900 no
C9A C10A . 1.3900 no
C10A C11A . 1.3900 no
C11A C12A . 1.3900 no
C13A C14A . 1.3900 no
C13A C18A . 1.3900 no
C14A C15A . 1.3900 no
C15A C16A . 1.3900 no
C16A C17A . 1.3900 no
C17A C18A . 1.3900 no
C19A C20A . 1.495(7) no
Sn1B C1B . 2.138(2) yes
Sn1B C7B . 2.130(3) yes
Sn1B C13B . 2.116(3) yes
Sn1B O1B . 2.204(3) yes
Sn1B O2A . 2.352(3) yes
S1B C21B . 1.642(6) no
O1B C19B . 1.251(6) no
O2B C19B . 1.253(6) no
O3B C21B . 1.344(6) no
O3B C20B . 1.425(6) no
N1B C21B . 1.321(7) no
N1B C22B . 1.456(8) no
N1B C23B . 1.459(8) no
C1B C2B . 1.3900 no
C1B C6B . 1.3900 no
C2B C3B . 1.3900 no
C3B C4B . 1.3900 no
C4B C5B . 1.3900 no
C5B C6B . 1.3900 no
C7B C8B . 1.3900 no
C7B C12B . 1.3900 no
C8B C9B . 1.3900 no
C9B C10B . 1.3900 no
C10B C11B . 1.3900 no
C11B C12B . 1.3900 no
C13B C14B . 1.3900 no
C13B C18B . 1.3900 no
C14B C15B . 1.3900 no
C15B C16B . 1.3900 no
C16B C17B . 1.3900 no
C17B C18B . 1.3900 no
C19B C20B . 1.499(7) no
