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#$Date: 2018-12-08 21:00:52 +0200 (Sat, 08 Dec 2018) $
#$Revision: 212489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/14/2021413.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_2021413
loop_
_publ_author_name
'Gregorkiewitz M'
'Tudela D'
_publ_contact_author_email       gregormigu@gmail.com
_publ_contact_author_name        'M Gregorkiewitz'
_publ_section_title
;
 STRUCTURE AND PSEUDOSYMMETRY OF TETRABROMOBIS(DIMETHYL SULFOXIDE)TIN(IV)
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              210
_journal_page_last               213
_journal_volume                  46
_journal_year                    1990
_chemical_compound_source        synthetic
_chemical_formula_sum            'C4 H12 Br4 O2 S2 Sn'
_chemical_formula_weight         594.6
_chemical_name_systematic
;
TETRABROMOBIS(DIMETHYL SULFOXIDE)TIN(IV)
;
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.11(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7728(6)
_cell_length_b                   14.676(2)
_cell_length_c                   13.632(2)
_cell_volume                     1554.8(3)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.842
_exptl_crystal_density_diffrn    2.54
_exptl_crystal_density_meas      2.55(2)
_exptl_crystal_density_method    'floating krystal'
_exptl_crystal_F_000             1096
_pd_phase_name                   'TETRABROMOBIS(DIMETHYL SULFOXIDE)TIN(IV)'
_refine_ls_R_factor_gt           0.076
_refine_ls_wR_factor_gt          0.047
_reflns_d_resolution_high        0.71069
_reflns_d_resolution_low         10.18
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1260
_reflns_number_total             4835
_cod_data_source_file            gregorkiewitz90SnBr4C2H6O5LC.txt
_cod_data_source_block           VESTA_phase_1
_cod_original_cell_volume        1554.8(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Sn Br4 (C2 H6 OS)2'
_cod_database_code               2021413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'1/2+x, 1/2-y, 1/2+z'
'1/2-x, 1/2+y, 1/2-z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Sn 1.0 0.4978(3) 0.3460(1) 0.7679(1) Uiso 0.0423(4) Sn
Br1 1.0 0.2838(4) 0.3365(2) 0.9056(2) Uiso 0.0821(10) Br
Br2 1.0 0.7110(4) 0.3314(2) 0.6291(2) Uiso 0.0792(9) Br
Br3 1.0 0.6667(4) 0.4741(2) 0.8484(2) Uiso 0.0705(9) Br
Br4 1.0 0.2932(4) 0.4434(2) 0.6638(2) Uiso 0.0694(9) Br
S1 1.0 0.7082(9) 0.1638(5) 0.8259(6) Uiso 0.0748(23) S
S2 1.0 0.3307(9) 0.2028(4) 0.6129(5) Uiso 0.0605(21) S
O1 1.0 0.6517(20) 0.2552(9) 0.8640(12) Uiso 0.0664(52) O
O2 1.0 0.3759(19) 0.2224(10) 0.7173(11) Uiso 0.0651(50) O
C3 1.0 0.9144(27) 0.1580(19) 0.8785(19) Uiso 0.0916(89) C
C4 1.0 0.5852(37) 0.0867(16) 0.9007(20) Uiso 0.0833(103) C
C5 1.0 0.4178(34) 0.0953(17) 0.5909(20) Uiso 0.0923(118) C
C6 1.0 0.1154(30) 0.1726(21) 0.6160(17) Uiso 0.0771(97) C
H31 1.0 0.9500 0.0919 0.8511 Uiso 0.1315(253) H
H32 1.0 0.9378 0.1601 0.9573 Uiso 0.1315(253) H
H33 1.0 0.9823 0.2106 0.8432 Uiso 0.1315(253) H
H51 1.0 0.5527 0.1140 0.5769 Uiso 0.1315(253) H
H52 1.0 0.3577 0.0797 0.5199 Uiso 0.1315(253) H
H53 1.0 0.4138 0.0389 0.6380 Uiso 0.1315(253) H
H41 1.0 0.6517 0.0246 0.8835 Uiso 0.1315(253) H
H42 1.0 0.4510 0.0806 0.8812 Uiso 0.1315(253) H
H43 1.0 0.6000 0.1016 0.9778 Uiso 0.1315(253) H
H61 1.0 0.0727 0.2415 0.6238 Uiso 0.1315(253) H
H62 1.0 0.1124 0.1383 0.6864 Uiso 0.1315(253) H
H63 1.0 0.0323 0.1367 0.5645 Uiso 0.1315(253) H
