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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/00/2010057.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_2010057
loop_
_publ_author_name
'Bohra, R.'
'Sharma, S.'
'Dhammani, A.'
_publ_section_title
cis-Dichlorobis(N,N-diethyldithiocarbamato-S,S')tin(IV)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1447
_journal_page_last               1449
_journal_paper_doi               10.1107/S0108270194000880
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H20 Cl2 N2 S4 Sn'
_chemical_formula_weight         486.14
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Enraf-Nonius SDP-Plus package'
_cell_angle_alpha                93.790(10)
_cell_angle_beta                 99.10(3)
_cell_angle_gamma                109.53(3)
_cell_formula_units_Z            2
_cell_length_a                   7.169(4)
_cell_length_b                   9.244(2)
_cell_length_c                   15.308(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     936.3(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3282
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.94
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3018
_refine_ls_R_factor_obs          0.018
_refine_ls_shift/esd_max         0.33
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ(F²)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          3018
_reflns_number_total             3282
_reflns_observed_criterion       |F^2^|>3\s(F^2^)
_cod_data_source_file            na1056.cif
_cod_data_source_block           na1056_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s(F^2^)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C10 H20 Cl2 N2 S4 Sn1'
_cod_database_code               2010057
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sn .25558(2) .23800(2) .249420(10)
Cl(1) .55747(9) .26432(9) .19282(4)
Cl(2) .27200(10) .49411(7) .21986(5)
S(1) .01906(8) .22995(7) .36049(4)
S(2) .45409(8) .28222(7) .40553(4)
S(3) .14705(8) -.05869(6) .23329(4)
S(4) -.02515(8) .12578(6) .11723(4)
N(1) .2176(3) .2491(2) .52660(10)
N(2) -.1880(3) -.1811(2) .10870(10)
C(1) .2277(3) .2532(2) .44140(10)
C(2) .3983(4) .2771(3) .5961(2)
C(3) .4305(5) .1315(4) .6183(3)
C(4) .0273(4) .2189(3) .5597(2)
C(5) .0045(5) .3648(4) .5967(2)
C(6) -.0398(3) -.0545(2) .14810(10)
C(7) -.3505(3) -.1770(3) .0387(2)
C(8) -.5240(4) -.1611(3) .0764(2)
C(9) -.2045(4) -.3359(3) .1324(2)
C(10) -.1333(4) -.4241(3) .0671(2)
H2a .510(3) .351(3) .577(2)
H2b .399(5) .334(4) .657(3)
H3a .467(6) .064(5) .558(3)
H3b .508(4) .151(3) .663(2)
H3c .307(4) .072(4) .642(2)
H4a .021(4) .146(3) .604(2)
H4b -.069(4) .179(3) .515(2)
H5a -.005(5) .414(4) .552(2)
H5b -.094(5) .355(4) .626(2)
H5c .118(5) .406(4) .636(3)
H7a -.300(3) -.097(2) .011(2)
H7b -.401(3) -.269(3) -.002(2)
H8a -.486(5) -.065(4) .115(3)
H8b -.583(5) -.261(4) .102(2)
H8c -.622(4) -.175(3) .029(2)
H9a -.128(4) -.323(3) .184(2)
H9b -.318(4) -.387(3) .134(2)
H10c -.157(4) -.525(3) .080(2)
H10a .017(6) -.377(5) .058(3)
H10b -.234(5) -.441(4) .009(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
Cl(1) Sn Cl(2) 91.85(3) yes
Cl(1) Sn S(1) 160.35(2) yes
Cl(1) Sn S(2) 89.43(2) yes
Cl(1) Sn S(3) 92.47(2) yes
Cl(1) Sn S(4) 104.96(2) yes
Cl(2) Sn S(1) 92.05(2) yes
Cl(2) Sn S(2) 103.31(2) yes
Cl(2) Sn S(3) 160.74(3) yes
Cl(2) Sn S(4) 89.67(3) yes
S(1) Sn S(2) 70.93(2) yes
S(1) Sn S(3) 90.18(3) yes
S(1) Sn S(4) 94.31(2) yes
S(2) Sn S(3) 95.50(3) yes
S(2) Sn S(4) 160.41(2) yes
S(3) Sn S(4) 71.09(2) yes
Sn S(1) C(1) 85.13(8) yes
Sn S(2) C(1) 86.82(7) yes
Sn S(3) C(6) 84.72(7) yes
Sn S(4) C(6) 86.75(6) yes
C(1) N(1) C(2) 122.0(2) yes
C(1) N(1) C(4) 122.9(2) yes
C(2) N(1) C(4) 115.1(2) yes
C(6) N(2) C(7) 122.0(2) yes
C(6) N(2) C(9) 122.9(2) yes
C(7) N(2) C(9) 115.2(2) yes
S(1) C(1) S(2) 116.80(10) yes
S(1) C(1) N(1) 122.1(2) yes
S(2) C(1) N(1) 121.0(2) yes
N(1) C(2) C(3) 112.9(3) yes
N(1) C(4) C(5) 112.2(2) yes
S(3) C(6) S(4) 116.80(10) yes
S(3) C(6) N(2) 122.1(2) yes
S(4) C(6) N(2) 121.2(2) yes
N(2) C(7) C(8) 111.8(2) yes
N(2) C(9) C(10) 112.1(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn Cl(1) 2.4005(7) yes
Sn Cl(2) 2.4075(7) yes
Sn S(1) 2.5720(7) yes
Sn S(2) 2.5118(6) yes
Sn S(3) 2.5714(6) yes
Sn S(4) 2.5021(5) yes
S(1) C(1) 1.726(2) yes
S(2) C(1) 1.737(2) yes
S(3) C(6) 1.728(2) yes
S(4) C(6) 1.736(2) yes
N(1) C(1) 1.320(4) yes
N(1) C(2) 1.476(3) yes
N(1) C(4) 1.476(4) yes
N(2) C(6) 1.317(2) yes
N(2) C(7) 1.465(3) yes
N(2) C(9) 1.470(3) yes
C(2) C(3) 1.492(6) yes
C(2) H2a 0.96(2) no
C(2) H2b 1.04(4) no
C(3) H3a 1.19(6) no
C(3) H3b 0.78(3) no
C(3) H3c 1.01(3) no
C(4) C(5) 1.499(6) yes
C(4) H4a 0.98(3) no
C(4) H4b 0.86(3) no
C(5) H5a 0.86(4) no
C(5) H5b 0.89(4) no
C(5) H5c 0.89(3) no
C(7) C(8) 1.498(4) yes
C(7) H7a 0.88(2) no
C(7) H7b 0.95(2) no
C(8) H8a 0.97(4) no
C(8) H8b 1.01(3) no
C(8) H8c 0.90(3) no
C(9) C(10) 1.502(4) yes
C(9) H9a 0.87(3) no
C(9) H9b 0.80(2) no
C(10) H10c 0.94(3) no
C(10) H10a 1.05(4) no
C(10) H10b 1.02(3) no
