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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/43/8104310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8104310
loop_
_publ_author_name
'Herbstein, F.H.'
'Kapon, M.'
'Reisner, G.M.'
_publ_section_title
;
 Crystal chemistry of thiourea complexes of lead(II) salts. Crystal
 structure of mono(thiourea)lead(II) bromide (form I) Pb Br2 (S C (N H2)2
 and of bis(thiourea)lead(II) bromide (form II) Pb Br2 (S C (N H2)2)2
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              25
_journal_page_last               38
_journal_volume                  187
_journal_year                    1989
_chemical_formula_sum            'C2 H8 Br2 N4 Pb S2'
_chemical_name_systematic        'Pb Br2 (S C (N H2)2)2'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.61
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.583
_cell_length_b                   12.457
_cell_length_c                   4.088
_cell_volume                     536.350
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Herbstein_ZEKRDZ_1989_1202.cif
_cod_data_source_block           C2H8Br2N4Pb1S2
_cod_original_cell_volume        536.3497
_cod_original_formula_sum        'C2 H8 Br2 N4 Pb1 S2'
_cod_database_code               8104310
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S2 S-2 0.196 0.557 -0.2436 1 0.0
N4 N-3 0.435 0.63 -0.214 1 0.0
N2 N-3 0.087 0.128 -0.073 1 0.0
Pb1 Pb+2 0.2109 0.3766 0.2167 1 0.0
N3 N-3 0.305 0.732 0.055 1 0.0
N1 N-3 0.257 0.02 -0.032 1 0.0
S1 S-2 0.3003 0.2121 -0.2405 1 0.0
C2 C+4 0.325 0.644 -0.119 1 0.0
Br2 Br-1 0.4837 0.3983 0.3581 1 0.0
Br1 Br-1 -0.0336 0.3646 -0.3414 1 0.0
C1 C+4 0.207 0.104 -0.107 1 0.0
