#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001221.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_2001221
loop_
_publ_author_name
'Kellö, E.'
'Vrábel, V.'
'Lyčka, A.'
'Sivý, J.'
_publ_section_title
;
 Structure of dibenzylchlorotin(IV) thiooxinate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1943
_journal_page_last               1945
_journal_paper_doi               10.1107/S0108270193003154
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C23 H20 Cl N S Sn'
_chemical_formula_weight         496.621
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 99.38(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.192(6)
_cell_length_b                   10.695(9)
_cell_length_c                   19.501(9)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      9
_cell_measurement_theta_min      5
_cell_volume                     2097(2)
_diffrn_measurement_device       XP2₁
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4990
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_meas      1.55(2)
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.285
_refine_ls_goodness_of_fit_obs   0.925
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1368
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(Fₒ)+0.02|Fₒ|²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1368
_reflns_number_total             4848
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            ka1027.cif
_cod_data_source_block           ka1027_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~)+0.02|F~o~|^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F~o~)+0.02|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2097.2
_cod_original_formula_sum        'C23 H20 Cl1 N1 S1 Sn1'
_cod_database_code               2001221
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn(1) .04210(4) .19770(4) .22410(2)
Cl(1) -.13010(10) .2845(2) .28660(10)
S(1) .0452(2) .3957(2) .16800(10)
N(1) .2041(4) .1630(4) .1520(2)
C(1) .1765(5) .1819(6) .3202(2)
C(2) .3156(5) .1473(5) .3167(2)
C(3) .3595(6) .0261(6) .3298(3)
C(4) .4892(6) -.0056(6) .3259(3)
C(5) .5735(6) .0796(7) .3077(3)
C(6) .5326(6) .1998(8) .2936(3)
C(7) .4039(5) .2301(5) .2984(3)
C(8) -.0861(5) .0653(6) .1651(3)
C(9) -.1497(5) .1260(6) .0991(3)
C(10) -.2685(6) .1893(6) .0966(3)
C(11) -.3243(7) .2487(6) .0377(4)
C(12) -.2621(8) .2485(7) -.0178(4)
C(13) -.1415(8) .1841(7) -.0180(3)
C(14) -.0889(6) .1241(7) .0429(3)
C(15) .2685(5) .0601(5) .1526(3)
C(16) .3511(6) .0331(6) .1042(3)
C(17) .3611(5) .1192(6) .0536(3)
C(18) .2901(5) .2296(5) .0510(3)
C(19) .2966(6) .3230(6) .0002(3)
C(20) .2284(7) .4281(6) .0031(3)
C(21) .1511(6) .4507(6) .0537(3)
C(22) .1436(5) .3635(5) .1046(3)
C(23) .2127(5) .2554(5) .1032(2)
H(11) .1376 .1157 .3519
H(12) .1785 .2704 .3463
H(31) .2916 -.0443 .3439
H(41) .5240 -.1044 .3357
H(51) .6757 .0554 .3050
H(61) .6002 .2683 .2790
H(71) .3689 .3269 .2862
H(81) -.1569 .0287 .1939
H(82) -.0277 -.0262 .1531
H(101) -.3197 .1809 .1408
H(111) -.4190 .3022 .0352
H(121) -.3057 .3002 -.0645
H(131) -.0950 .1792 -.0649
H(141) .0052 .0770 .0447
H(151) .2556 -.0086 .1926
H(161) .4035 -.0563 .1062
H(171) .4256 .0998 .0167
H(191) .3538 .3097 -.0405
H(201) .2354 .5028 -.0353
H(211) .0989 .5404 .0550
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) C(2) C(3) 120.7(5) no
C(2) C(3) C(4) 120.3(6) no
C(5) C(6) C(7) 118.3(7) no
C(2) C(7) C(6) 123.3(8) no
C(8) C(9) C(14) 120.2(5) no
C(9) C(10) C(11) 120.3(6) no
C(11) C(12) C(13) 122.1(6) no
C(13) C(14) C(9) 122.0(6) no
C(16) C(17) C(18) 120.1(5) no
C(17) C(18) C(23) 119.5(5) no
C(19) C(20) C(21) 122.8(6) no
C(21) C(22) C(23) 118.2(5) no
N(1) C(23) C(22) 120.2(5) no
N(1) C(15) C(16) 122.5(5) no
S(1) C(22) C(21) 118.9(5) no
Sn(1) N(1) C(15) 122.4(3) no
Sn(1) S(1) C(22) 101.6(2) no
Sn(1) C(8) C(9) 108.5(4) no
S(1) Sn(1) N(1) 78.70(10) yes
C(1) Sn(1) C(8) 131.9(2) yes
C(1) Sn(1) Cl(1) 90.2(2) yes
C(8) Sn(1) S(1) 113.2(2) yes
C(8) Sn(1) N(1) 90.0(2) yes
C(1) C(2) C(7) 122.2(5) no
C(4) C(5) C(6) 120.4(6) no
C(7) C(2) C(3) 117.1(5) no
C(8) C(9) C(10) 120.0(5) no
C(10) C(9) C(14) 119.7(6) no
C(10) C(11) C(12) 119.7(7) no
C(12) C(13) C(14) 116.2(6) no
C(15) C(16) C(17) 118.3(6) no
C(17) C(18) C(19) 123.0(5) no
C(18) C(19) C(20) 118.9(5) no
C(20) C(21) C(22) 120.2(6) no
C(18) C(23) C(22) 122.3(5) no
N(1) C(23) C(18) 117.5(5) no
C(15) N(1) C(23) 120.0(4) no
S(1) C(22) C(23) 122.9(4) no
Sn(1) N(1) C(23) 115.2(3) no
Sn(1) C(1) C(2) 117.5(3) no
C(3) C(4) C(5) 120.6(7) no
S(1) Sn(1) Cl(1) 87.50(10) yes
C(1) Sn(1) S(1) 114.7(2) yes
C(1) Sn(1) N(1) 95.7(2) yes
C(8) Sn(1) Cl(1) 95.3(2) yes
Cl(1) Sn(1) N(1) 166.20(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn(1) S(1) 2.386(2) yes
Sn(1) N(1) 2.367(4) yes
Sn(1) Cl(1) 2.475(5) yes
C(1) C(2) 1.478(7) no
C(2) C(7) 1.351(8) no
C(4) C(5) 1.339(9) no
C(6) C(7) 1.369(8) no
C(9) C(10) 1.381(8) no
C(11) C(12) 1.339(11) no
C(13) C(14) 1.380(9) no
C(15) N(1) 1.280(7) no
C(16) C(17) 1.366(9) no
C(18) C(19) 1.417(8) no
C(20) C(21) 1.381(9) no
C(22) C(23) 1.357(8) no
C(22) S(1) 1.748(6) no
Sn(1) C(1) 2.139(5) yes
Sn(1) C(8) 2.133(6) yes
C(2) C(3) 1.381(8) no
C(3) C(4) 1.379(9) no
C(5) C(6) 1.365(10) no
C(8) C(9) 1.492(7) no
C(10) C(11) 1.354(9) no
C(12) C(13) 1.409(11) no
C(14) C(9) 1.345(8) no
C(15) C(16) 1.392(8) no
C(17) C(18) 1.381(9) no
C(19) C(20) 1.328(10) no
C(21) C(22) 1.374(8) no
C(23) N(1) 1.384(6) no
C(23) C(18) 1.412(7) no
