#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/77/2007768.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_2007768
loop_
_publ_author_name
'Khan, Abdullah'
'Low, John N.'
'Wardell, James L.'
'Ferguson, George'
_publ_section_title
;
 1,4-Dimethylpyridinium
 (1,3-dithiole-2-thione-4,5-dithiolato)(isothiocyanato)diphenylstannate(1--)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1399
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270198005496
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C7 H10 N) [Sn (N C  S)(C6 H5)2 (C3 S5)]'
_chemical_formula_moiety         'C7 H10 N 1+ , C16 H10 N S6 Sn 1-'
_chemical_formula_sum            'C23 H20 N2 S6 Sn'
_chemical_formula_weight         635.46
_chemical_name_systematic
;
1,4-Dimethylpyridinium
[1,3-dithiole-2-thione-4,5-dithiolato)diphenyl(thiocyanato-N)stannate(1-)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.134(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9189(11)
_cell_length_b                   18.2124(14)
_cell_length_c                   16.813(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      18.30
_cell_measurement_theta_min      9.95
_cell_volume                     2659.6(5)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4-PC'
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97 and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6456
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        'intensity variation: 0.8%'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   'empirical via \y scans at 4\% steps'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.801
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    'H atoms constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.038
_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)+(0.0513P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                4120
_reflns_number_total             6086
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1198.cif
_cod_data_source_block           9715
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0513P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.29647(3) 0.446790(10) 0.264110(10) 0.04197(9) Uani d . 1 . . Sn
S1 0.43636(14) 0.54520(5) 0.36569(6) 0.0634(3) Uani d . 1 . . S
S2 0.12722(12) 0.54582(5) 0.20002(7) 0.0594(3) Uani d . 1 . . S
S3 0.42778(13) 0.70778(5) 0.34163(6) 0.0580(3) Uani d . 1 . . S
S4 0.16371(12) 0.70773(5) 0.20866(7) 0.0583(3) Uani d . 1 . . S
S5 0.30487(15) 0.85069(6) 0.26935(9) 0.0795(4) Uani d . 1 . . S
S6 0.0260(2) 0.35062(11) -0.00263(8) 0.1156(6) Uani d . 1 . . S
N1 0.1444(4) 0.38782(17) 0.1572(2) 0.0530(8) Uani d . 1 . . N
C11 0.2169(4) 0.37835(19) 0.3494(2) 0.0446(8) Uani d . 1 . . C
C12 0.2763(5) 0.3852(2) 0.4327(2) 0.0574(10) Uani d . 1 . . C
C13 0.2214(6) 0.3409(3) 0.4873(3) 0.0758(14) Uani d . 1 . . C
C14 0.1077(7) 0.2908(3) 0.4589(3) 0.0826(15) Uani d . 1 . . C
C15 0.0484(7) 0.2836(3) 0.3769(3) 0.0895(17) Uani d . 1 . . C
C16 0.1036(5) 0.3271(2) 0.3224(3) 0.0675(12) Uani d . 1 . . C
C21 0.4923(4) 0.4135(2) 0.2198(2) 0.0444(8) Uani d . 1 . . C
C22 0.6133(5) 0.4605(2) 0.2202(3) 0.0629(11) Uani d . 1 . . C
C23 0.7371(5) 0.4368(3) 0.1892(3) 0.0846(16) Uani d . 1 . . C
C24 0.7398(6) 0.3673(4) 0.1591(3) 0.0881(16) Uani d . 1 . . C
C25 0.6207(6) 0.3212(3) 0.1583(3) 0.0820(14) Uani d . 1 . . C
C26 0.4975(5) 0.3438(2) 0.1883(3) 0.0625(11) Uani d . 1 . . C
C1 0.3493(4) 0.62109(19) 0.3120(2) 0.0463(8) Uani d . 1 . . C
C2 0.2260(4) 0.62167(19) 0.2487(2) 0.0463(8) Uani d . 1 . . C
C3 0.2988(5) 0.7600(2) 0.2731(2) 0.0532(9) Uani d . 1 . . C
C4 0.0961(4) 0.3733(2) 0.0908(2) 0.0501(9) Uani d . 1 . . C
N1A 0.1180(5) 0.5494(2) 0.5216(3) 0.0745(12) Uani d P 0.50 . . N
C1A 0.1180(5) 0.5494(2) 0.5216(3) 0.0745(12) Uani d P 0.50 . . C
C2A 0.0436(6) 0.5399(3) 0.4416(3) 0.0774(14) Uani d . 1 . . C
C6A 0.0718(6) 0.5085(3) 0.5781(3) 0.0785(14) Uani d . 1 . . C
C7A 0.2459(7) 0.6036(3) 0.5440(4) 0.1076(19) Uani d . 1 . . C
N1B 0.5314(6) 0.4352(3) -0.0345(3) 0.0792(13) Uani d P 0.50 . . N
C1B 0.5314(6) 0.4352(3) -0.0345(3) 0.0792(13) Uani d P 0.50 . . C
C2B 0.3971(7) 0.4454(3) -0.0132(3) 0.0844(15) Uani d . 1 . . C
C6B 0.6358(6) 0.4902(4) -0.0207(3) 0.0843(15) Uani d . 1 . . C
C7B 0.5622(9) 0.3644(3) -0.0727(4) 0.119(2) Uani d . 1 . . C
H12 0.3531 0.4195 0.4522 0.069 Uiso calc R 1 . . H
H13 0.2621 0.3454 0.5431 0.091 Uiso calc R 1 . . H
H14 0.0706 0.2616 0.4955 0.099 Uiso calc R 1 . . H
H15 -0.0289 0.2494 0.3577 0.107 Uiso calc R 1 . . H
H16 0.0633 0.3217 0.2667 0.081 Uiso calc R 1 . . H
H22 0.6124 0.5078 0.2410 0.075 Uiso calc R 1 . . H
H23 0.8187 0.4686 0.1890 0.102 Uiso calc R 1 . . H
H24 0.8235 0.3516 0.1392 0.106 Uiso calc R 1 . . H
H25 0.6222 0.2741 0.1374 0.098 Uiso calc R 1 . . H
H26 0.4162 0.3116 0.1873 0.075 Uiso calc R 1 . . H
H2A 0.0732 0.5671 0.4010 0.093 Uiso calc R 1 . . H
H6A 0.1216 0.5140 0.6327 0.094 Uiso calc R 1 . . H
H7A1 0.2362 0.6399 0.5016 0.161 Uiso calc PR 0.50 . . H
H7A2 0.3428 0.5788 0.5503 0.161 Uiso calc PR 0.50 . . H
H7A3 0.2410 0.6272 0.5944 0.161 Uiso calc PR 0.50 . . H
H7A4 0.3105 0.5907 0.5959 0.161 Uiso calc PR 0.50 . . H
H7A5 0.2039 0.6518 0.5473 0.161 Uiso calc PR 0.50 . . H
H7A6 0.3057 0.6034 0.5032 0.161 Uiso calc PR 0.50 . . H
H2B 0.3247 0.4078 -0.0216 0.101 Uiso calc R 1 . . H
H6B 0.7304 0.4842 -0.0344 0.101 Uiso calc R 1 . . H
H7B1 0.6495 0.3701 -0.0967 0.179 Uiso calc PR 0.50 . . H
H7B2 0.4737 0.3508 -0.1142 0.179 Uiso calc PR 0.50 . . H
H7B3 0.5833 0.3268 -0.0317 0.179 Uiso calc PR 0.50 . . H
H7B4 0.4882 0.3284 -0.0650 0.179 Uiso calc PR 0.50 . . H
H7B5 0.6639 0.3476 -0.0475 0.179 Uiso calc PR 0.50 . . H
H7B6 0.5543 0.3717 -0.1300 0.179 Uiso calc PR 0.50 . . 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'
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 5 -7
1 6 -6
4 5 -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Sn1 S2 . . 86.37(3) yes
S1 Sn1 N1 . . 164.58(8) yes
S1 Sn1 C11 . . 98.32(10) yes
S1 Sn1 C21 . . 96.71(10) yes
S2 Sn1 N1 . . 78.53(8) yes
S2 Sn1 C11 . . 117.42(10) yes
S2 Sn1 C21 . . 121.92(10) yes
N1 Sn1 C11 . . 91.45(13) yes
N1 Sn1 C21 . . 88.75(12) yes
C11 Sn1 C21 . . 119.36(13) yes
Sn1 S1 C1 . . 96.69(12) no
Sn1 S2 C2 . . 100.53(13) no
C1 S3 C3 . . 98.33(18) no
C2 S4 C3 . . 97.97(19) no
Sn1 N1 C4 . . 156.8(3) no
Sn1 C11 C16 . . 120.4(3) no
Sn1 C11 C12 . . 121.1(3) no
C12 C11 C16 . . 118.5(4) no
C11 C12 C13 . . 120.2(4) no
C12 C13 C14 . . 120.0(4) no
C13 C14 C15 . . 120.2(4) no
C14 C15 C16 . . 119.9(5) no
C11 C16 C15 . . 121.1(4) no
Sn1 C21 C22 . . 121.6(3) no
Sn1 C21 C26 . . 119.8(3) no
C22 C21 C26 . . 118.6(4) no
C21 C22 C23 . . 119.5(4) no
C22 C23 C24 . . 120.5(5) no
C23 C24 C25 . . 119.9(5) no
C24 C25 C26 . . 120.3(5) no
C21 C26 C25 . . 121.1(4) no
S1 C1 C2 . . 127.3(3) no
S3 C1 C2 . . 114.8(3) no
S3 C1 S1 . . 117.8(2) no
S2 C2 C1 . . 127.0(3) no
S4 C2 C1 . . 116.3(3) no
S2 C2 S4 . . 116.7(2) no
S4 C3 S5 . . 123.7(2) no
S3 C3 S5 . . 123.8(2) no
S3 C3 S4 . . 112.5(2) no
S6 C4 N1 . . 178.5(4) no
C2A N1A C6A . . 117.8(5) no
C6A N1A C7A . . 121.9(5) no
C2A N1A C7A . . 120.3(5) no
C6A C2A N1A 3_566 . 120.1(5) no
C2A C6A N1A 3_566 . 122.1(5) no
C2B N1B C6B . . 118.3(5) no
C2B N1B C7B . . 119.9(6) no
C6B N1B C7B . . 121.8(6) no
N1B C2B C6B . 3_665 121.5(5) no
N1B C6B C2B . 3_665 120.3(5) 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
Sn1 S1 . 2.5917(10) yes
Sn1 S2 . 2.4399(10) yes
Sn1 N1 . 2.262(3) yes
Sn1 C11 . 2.139(4) yes
Sn1 C21 . 2.137(4) yes
S1 C1 . 1.735(4) yes
S2 C2 . 1.740(4) yes
S3 C1 . 1.753(3) yes
S3 C3 . 1.719(4) yes
S4 C2 . 1.746(4) yes
S4 C3 . 1.715(4) yes
S5 C3 . 1.654(4) yes
S6 C4 . 1.608(4) yes
N1 C4 . 1.133(4) no
C11 C12 . 1.386(5) no
C11 C16 . 1.374(5) no
C12 C13 . 1.391(6) no
C13 C14 . 1.367(7) no
C14 C15 . 1.366(7) no
C15 C16 . 1.384(6) no
C21 C22 . 1.377(5) no
C21 C26 . 1.380(5) no
C22 C23 . 1.392(7) no
C23 C24 . 1.367(7) no
C24 C25 . 1.351(7) no
C25 C26 . 1.371(6) no
C1 C2 . 1.345(5) no
N1A C2A . 1.368(7) no
N1A C6A . 1.345(7) no
N1A C7A . 1.490(7) no
C2A C6A 3_566 1.339(7) no
C6A C2A 3_566 1.338(7) no
N1B C2B . 1.339(7) no
N1B C6B . 1.352(7) no
N1B C7B . 1.493(7) no
C2B C6B 3_665 1.364(7) no
C6B C2B 3_665 1.364(7) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C21 Sn1 S1 C1 . 109.90(16) no
C11 Sn1 S1 C1 . -129.03(16) no
N1 Sn1 S1 C1 . -0.2(4) no
S2 Sn1 S1 C1 . -11.83(13) no
C21 Sn1 S2 C2 . -84.91(17) no
C11 Sn1 S2 C2 . 108.24(17) no
N1 Sn1 S2 C2 . -166.13(16) no
S1 Sn1 S2 C2 . 10.74(13) no
C21 Sn1 N1 C4 . -53.9(8) no
C11 Sn1 N1 C4 . -173.3(8) no
S2 Sn1 N1 C4 . 69.0(8) no
S1 Sn1 N1 C4 . 57.2(10) no
C21 Sn1 C11 C16 . -93.2(3) no
N1 Sn1 C11 C16 . -3.9(3) no
S2 Sn1 C11 C16 . 74.0(3) no
S1 Sn1 C11 C16 . 164.2(3) no
C21 Sn1 C11 C12 . 87.7(3) no
N1 Sn1 C11 C12 . 177.1(3) no
S2 Sn1 C11 C12 . -105.1(3) no
S1 Sn1 C11 C12 . -14.9(3) no
C16 C11 C12 C13 . -0.1(6) no
Sn1 C11 C12 C13 . 179.0(3) no
C11 C12 C13 C14 . -0.5(6) no
C12 C13 C14 C15 . 0.5(8) no
C13 C14 C15 C16 . -0.1(8) no
C12 C11 C16 C15 . 0.6(7) no
Sn1 C11 C16 C15 . -178.5(4) no
C14 C15 C16 C11 . -0.5(8) no
C11 Sn1 C21 C22 . -130.5(3) no
N1 Sn1 C21 C22 . 138.6(3) no
S2 Sn1 C21 C22 . 62.9(3) no
S1 Sn1 C21 C22 . -27.0(3) no
C11 Sn1 C21 C26 . 51.0(3) no
N1 Sn1 C21 C26 . -40.0(3) no
S2 Sn1 C21 C26 . -115.6(3) no
S1 Sn1 C21 C26 . 154.5(3) no
C26 C21 C22 C23 . -0.1(6) no
Sn1 C21 C22 C23 . -178.7(3) no
C21 C22 C23 C24 . -0.5(7) no
C22 C23 C24 C25 . 0.9(8) no
C23 C24 C25 C26 . -0.6(8) no
C24 C25 C26 C21 . -0.1(8) no
C22 C21 C26 C25 . 0.4(6) no
Sn1 C21 C26 C25 . 179.1(4) no
Sn1 S1 C1 C2 . 12.5(4) no
Sn1 S1 C1 S3 . -167.44(19) no
C3 S3 C1 C2 . 1.8(3) no
C3 S3 C1 S1 . -178.3(2) no
S1 C1 C2 S2 . -3.9(6) no
S3 C1 C2 S2 . 176.0(2) no
S1 C1 C2 S4 . 178.9(2) no
S3 C1 C2 S4 . -1.2(4) no
Sn1 S2 C2 C1 . -8.2(4) no
Sn1 S2 C2 S4 . 169.02(18) no
C3 S4 C2 C1 . 0.0(3) no
C3 S4 C2 S2 . -177.5(2) no
C2 S4 C3 S5 . -179.1(3) no
C2 S4 C3 S3 . 1.2(2) no
C1 S3 C3 S5 . 178.6(3) no
C1 S3 C3 S4 . -1.7(2) no
Sn1 N1 C4 S6 . 159(13) no
C6A N1A C2A C6A 3_566 0.4(8) no
C7A N1A C2A C6A 3_566 -179.6(5) no
C2A N1A C6A C2A 3_566 -0.4(8) no
C7A N1A C6A C2A 3_566 179.6(5) no
C6B N1B C2B C6B 3_665 0.9(9) no
C7B N1B C2B C6B 3_665 -179.0(5) no
C2B N1B C6B C2B 3_665 -0.8(8) no
C7B N1B C6B C2B 3_665 179.1(5) no
