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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001284.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_2001284
loop_
_publ_author_name
'Schmiedgen, R.'
'Huber, F.'
'Preut, H.'
_publ_section_title
;
 Diphenylbis(2-pyridinethiolato)tin(IV)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1735
_journal_page_last               1737
_journal_paper_doi               10.1107/S0108270193002781
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H18 N2 S2 Sn'
_chemical_formula_weight         493.21
_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                90.0
_cell_angle_beta                 111.760(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.990(2)
_cell_length_b                   17.875(4)
_cell_length_c                   12.743(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      7.5
_cell_volume                     2113.4(7)
_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  0.027
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7912
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.6
_refine_ls_goodness_of_fit_obs   0.83
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3170
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[σ²F + (0.003751F²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3170
_reflns_number_total             3665
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ab1057.cif
_cod_data_source_block           ab1057_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.0/[\s^2^F +
(0.003751F^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.0/[\s^2^F + (0.003751F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001284
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn(1) .20888(3) .182880(10) .04679(2) .0463
S(1) .36610(10) .09393(8) .18930(10) .0641
N(1) .4478(3) .1350(2) .0268(3) .0482
C(12) .4837(4) .0899(2) .1157(3) .0488
C(13) .6067(4) .0447(3) .1498(4) .0602
C(14) .6928(5) .0482(3) .0881(5) .0685
C(15) .6600(5) .0948(3) -.0031(4) .0686
C(16) .5342(5) .1366(3) -.0332(4) .0594
S(2) .04520(10) .17899(7) .15260(10) .0625
N(2) -.0333(4) .2664(2) -.0245(3) .0580
C(22) -.0724(4) .2433(3) .0596(4) .0554
C(23) -.1984(5) .2683(3) .0709(5) .0703
C(24) -.2855(6) .3166(3) -.0071(7) .0854
C(25) -.2467(7) .3400(4) -.0930(5) .0863
C(26) -.1198(6) .3141(3) -.1002(5) .0759
C(32) .2680(3) .3435(2) -.0138(2) .0692
C(33) .3401(3) .4119(2) .0016(2) .0843
C(34) .4627(3) .4241(2) .0982(2) .0894
C(35) .5133(3) .3680(2) .1794(2) .1022
C(36) .4412(3) .2996(2) .1640(2) .0759
C(31) .3185(3) .2874(2) .0674(2) .0492
C(42) .1537(3) .1356(2) -.1980(2) .0531
C(43) .0889(3) .0961(2) -.2987(2) .0672
C(44) -.0251(3) .0475(2) -.3109(2) .0724
C(45) -.0743(3) .0383(2) -.2225(2) .0724
C(46) -.0094(3) .0778(2) -.1219(2) .0558
C(41) .1046(3) .1265(2) -.1097(2) .0451
H(13) .6302(4) .0124(3) .2144(4) ?
H(14) .7767(5) .0169(3) .1083(5) ?
H(15) .7227(5) .0988(3) -.0445(4) ?
H(16) .5076(5) .1681(3) -.0989(4) ?
H(23) -.2234(5) .2511(3) .1327(5) ?
H(24) -.3728(6) .3345(3) -.0008(7) ?
H(25) -.3058(7) .3747(4) -.1484(5) ?
H(26) -.0936(6) .3303(3) -.1618(5) ?
H(32) .1836(3) .3352(2) -.0803(2) ?
H(33) .3061(3) .4503(2) -.0546(2) ?
H(34) .5132(3) .4708(2) .1085(2) ?
H(35) .5978(3) .3762(2) .2459(2) ?
H(36) .4752(3) .2610(2) .2202(2) ?
H(42) .2324(3) .1690(2) -.1894(2) ?
H(43) .1229(3) .1024(2) -.3594(2) ?
H(44) -.0702(3) .0207(2) -.3805(2) ?
H(45) -.1537(3) .0054(2) -.2316(2) ?
H(46) -.0441(3) .0719(2) -.0616(2) ?
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(31) Sn(1) S(1) 108.29(9) yes
C(31) Sn(1) N(1) 81.60(10) yes
C(41) Sn(1) S(1) 109.77(8) yes
C(41) Sn(1) N(1) 84.40(10) yes
N(1) Sn(1) N(2) 151.50(10) yes
N(1) Sn(1) S(2) 148.02(8) yes
N(1) Sn(1) S(1) 60.88(8) yes
Sn(1) N(1) C(12) 94.7(3) yes
Sn(1) N(1) C(16) 147.2(3) yes
Sn(1) S(1) C(12) 90.10(10) yes
S(1) C(12) N(1) 114.1(3) yes
C(12) N(1) C(16) 118.0(4) yes
N(1) C(12) C(13) 123.0(4) yes
S(1) C(12) C(13) 122.8(3) yes
C(12) C(13) C(14) 117.5(4) yes
C(13) C(14) C(15) 120.9(5) yes
C(14) C(15) C(16) 118.1(5) yes
N(1) C(16) C(15) 122.3(4) yes
C(31) Sn(1) S(2) 111.74(9) yes
C(31) Sn(1) N(2) 85.00(10) yes
C(41) Sn(1) S(2) 107.68(9) yes
C(41) Sn(1) N(2) 83.10(10) yes
S(1) Sn(1) S(2) 87.15(5) yes
C(31) Sn(1) C(41) 125.50(10) yes
N(2) Sn(1) S(2) 60.52(8) yes
Sn(1) N(2) C(22) 92.9(2) yes
Sn(1) N(2) C(26) 148.7(3) yes
Sn(1) S(2) C(22) 91.5(2) yes
S(2) C(22) N(2) 115.1(3) yes
C(22) N(2) C(26) 118.3(4) yes
N(2) C(22) C(23) 121.8(4) yes
S(2) C(22) C(23) 123.1(4) yes
C(22) C(23) C(24) 119.1(5) yes
C(23) C(24) C(25) 119.3(6) yes
C(24) C(25) C(26) 119.5(6) yes
N(2) C(26) C(25) 121.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn(1) C(31) 2.132(3) yes
Sn(1) C(41) 2.130(2) yes
Sn(1) S(1) 2.4850(10) yes
Sn(1) S(2) 2.476(2) yes
Sn(1) N(1) 2.636(4) yes
Sn(1) N(2) 2.698(4) yes
S(1) C(12) 1.756(5) yes
N(1) C(12) 1.326(5) yes
N(1) C(16) 1.348(7) yes
C(13) C(14) 1.365(9) yes
C(14) C(15) 1.367(8) yes
C(15) C(16) 1.389(7) yes
C(12) C(13) 1.399(6) yes
S(2) C(22) 1.752(4) yes
N(2) C(22) 1.335(7) yes
N(2) C(26) 1.336(6) yes
C(22) C(23) 1.393(7) yes
C(23) C(24) 1.360(8) yes
C(24) C(25) 1.360(10) yes
C(25) C(26) 1.380(10) yes
