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#$Date: 2023-12-14 18:07:51 +0200 (Thu, 14 Dec 2023) $
#$Revision: 288314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/6/00/02/6000202.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_6000202
loop_
_publ_author_name
'Goubitz, K.'
'Sonneveld, E. J.'
'Schenk, H.'
_publ_section_title
;
 Crystal structure determination of a series of small organic compounds from
 powder data
;
_journal_issue                   3
_journal_name_full               'Zeitschrift für Kristallographie'
_journal_page_first              176
_journal_page_last               181
_journal_paper_doi               10.1524/zkri.216.3.176.20326
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C7 H6 N2 S'
_chemical_name_systematic        2-amino-benzothiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.12(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   14.58(2)
_cell_length_b                   4.094(4)
_cell_length_c                   11.62(1)
_cell_volume                     691.8
_cod_database_code               6000202
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
S1 0.1753(2) 0.1987(3) 0.2436(1) 1.79(7)
N2 0.1320(4) 0.501(1) 0.0550(5) 2.0(1)
N3 0.0104(6) 0.253(1) 0.1414(4) 2.0
C4 0.0992(6) 0.310(1) 0.1287(5) 2.07(9)
C5 0.2656(7) 0.382(1) 0.1724(5) 2.07
C6 0.3593(7) 0.394(1) 0.2026(5) 2.07
C7 0.4156(6) 0.537(2) 0.1289(6) 2.07
C8 0.3767(7) 0.710(1) 0.0327(5) 2.07
C9 0.2852(7) 0.715(2) 0.0080(5) 2.07
C10 0.2282(6) 0.524(1) 0.0711(5) 2.07
H11 -0.036(5) 0.361(9) 0.095(3) 4.0
H12 -0.008(5) 0.088(10) 0.193(3) 4.0
H13 0.384(4) 0.361(8) 0.291(4) 4.0
H14 0.484(5) 0.561(10) 0.148(4) 4.0
H15 0.415(4) 0.873(9) -0.007(4) 4.0
H16 0.247(4) 0.887(9) -0.044(3) 4.0
