#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009494.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_2009494
loop_
_publ_author_name
'Schürmann, M.'
'Huber, F.'
_publ_section_title
;
 Tris(2-pyridinethiolato)(p-tolyl)tin(IV),
 [Sn(C₅H₄NS)₃(C₇H₇)]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              206
_journal_page_last               209
_journal_paper_doi               10.1107/S0108270193007310
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C22 H19 N3 S3 Sn'
_chemical_formula_weight         540.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 103.64(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.848(3)
_cell_length_b                   16.139(3)
_cell_length_c                   16.465(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      7.5
_cell_volume                     2284.9(11)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7070
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3.8
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.6
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     264
_refine_ls_number_reflns         1887
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=σ²(F) + 0.0003F²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0393
_reflns_number_observed          1887
_reflns_number_total             4047
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            sh1055.cif
_cod_data_source_block           sh1055_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=\s^2^(F) + 0.0003F^2^' 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) +
0.0003F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2285
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009494
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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
Sn(1) .12796(8) .12104(4) .29360(4) .0497
S(1) .1001(3) .1595(2) .43550(10) .0575
S(2) -.1513(4) .0691(2) .2351(2) .0718
S(3) .1927(4) -.0312(2) .3330(2) .0704
C(1) .2030(10) .1354(6) .1815(5) .0455
C(2) .2640(10) .0682(6) .1465(6) .0583
C(3) .3080(10) .0737(7) .0719(6) .0677
C(4) .2940(10) .1481(7) .0271(6) .0622
C(5) .2390(10) .2158(7) .0627(6) .0647
C(6) .1950(10) .2087(6) .1394(5) .0538
C(7) .3370(10) .1524(7) -.0565(6) .0924
C(11) .2180(10) .2438(6) .4264(5) .0481
N(11) .2519(9) .2530(5) .3528(4) .0434
C(13) .3410(10) .3162(7) .3415(6) .0637
C(14) .4020(10) .3737(7) .4024(7) .0722
C(15) .3690(10) .3633(7) .4791(7) .0760
C(16) .2750(10) .3001(7) .4924(6) .0652
C(21) -.1970(10) .1726(7) .2250(5) .0526
N(21) -.0784(9) .2250(6) .2460(4) .0515
C(23) -.1020(10) .3079(7) .2405(6) .0588
C(24) -.247(2) .3403(7) .2133(6) .0719
C(25) -.3720(10) .2870(9) .1906(6) .0745
C(26) -.3470(10) .2031(8) .1981(6) .0671
C(31) .3810(10) .0036(7) .3688(5) .0576
N(31) .3970(10) .0866(5) .3620(4) .0478
C(33) .5370(10) .1209(7) .3840(5) .0598
C(34) .6680(10) .0783(8) .4194(6) .0767
C(35) .650(2) -.0080(9) .4269(7) .0867
C(36) .512(2) -.0430(8) .4039(7) .0809
H(2a) .2730(10) .0167(6) .1766(6) ?
H(3a) .3490(10) .0263(7) .0496(6) ?
H(5a) .2320(10) .2678(7) .0336(6) ?
H(6a) .1570(10) .2566(6) .1628(5) ?
H(7a) .3200(10) .2078(7) -.0780(6) ?
H(7b) .4440(10) .1375(7) -.0509(6) ?
H(7c) .2720(10) .1147(7) -.0943(6) ?
H(13a) .3610(10) .3230(7) .2870(6) ?
H(14a) .4680(10) .4179(7) .3920(7) ?
H(15a) .4090(10) .4024(7) .5229(7) ?
H(16a) .2520(10) .2931(7) .5461(6) ?
H(23a) -.0130(10) .3436(7) .2573(6) ?
H(24a) -.262(2) .3992(7) .2095(6) ?
H(25a) -.4750(10) .3089(9) .1690(6) ?
H(26a) -.4350(10) .1667(8) .1843(6) ?
H(33a) .5430(10) .1795(7) .3752(5) ?
H(34a) .7670(10) .1051(8) .4380(6) ?
H(35a) .739(2) -.0418(9) .4489(7) ?
H(36a) .503(2) -.1016(8) .4119(7) ?
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
N(21) Sn(1) N(31) 150.2(3) yes
N(11) Sn(1) N(31) 73.9(3) yes
N(11) Sn(1) N(21) 76.5(3) yes
C(1) Sn(1) N(31) 87.4(3) yes
C(1) Sn(1) N(21) 90.6(3) yes
C(1) Sn(1) N(11) 92.7(3) yes
S(3) Sn(1) N(31) 62.1(2) yes
S(3) Sn(1) N(21) 146.5(2) yes
S(3) Sn(1) N(11) 131.9(2) yes
S(3) Sn(1) C(1) 103.1(3) yes
S(2) Sn(1) N(31) 147.5(2) yes
S(2) Sn(1) N(21) 61.9(2) yes
S(2) Sn(1) N(11) 136.2(2) yes
S(2) Sn(1) C(1) 100.5(2) yes
S(2) Sn(1) S(3) 85.42(9) yes
S(1) Sn(1) N(31) 85.7(2) yes
S(1) Sn(1) N(21) 84.2(2) yes
S(1) Sn(1) N(11) 63.3(2) yes
S(1) Sn(1) C(1) 156.0(3) yes
S(1) Sn(1) S(3) 93.86(9) yes
S(1) Sn(1) S(2) 97.70(10) yes
Sn(1) S(1) C(11) 85.4(3) yes
Sn(1) S(2) C(21) 84.5(4) yes
Sn(1) S(3) C(31) 85.1(4) yes
Sn(1) C(1) C(6) 123.1(7) yes
Sn(1) C(1) C(2) 120.4(6) yes
Sn(1) N(11) C(11) 95.1(5) yes
Sn(1) N(11) C(13) 145.4(6) yes
Sn(1) N(21) C(21) 97.5(7) yes
Sn(1) N(21) C(23) 141.5(7) yes
Sn(1) N(31) C(31) 98.7(6) yes
Sn(1) N(31) C(33) 140.9(7) 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) 2.486(3) yes
Sn(1) S(2) 2.571(3) yes
Sn(1) S(3) 2.571(3) yes
Sn(1) C(1) 2.119(9) yes
Sn(1) N(11) 2.487(7) yes
Sn(1) N(21) 2.468(8) yes
Sn(1) N(31) 2.444(8) yes
S(1) C(11) 1.740(10) yes
S(2) C(21) 1.720(10) yes
S(3) C(31) 1.720(10) yes
C(11) N(11) 1.320(10) yes
N(11) C(13) 1.330(10) yes
C(21) N(21) 1.330(10) yes
N(21) C(23) 1.350(10) yes
C(31) N(31) 1.360(10) yes
N(31) C(33) 1.330(10) yes
