#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/34/2103407.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_2103407
loop_
_publ_author_name
'Nowell, Harriott'
'Attfield, J. Paul'
'Cole, Jason C.'
_publ_section_title
;
 The use of restraints in Rietveld refinement of molecular compounds; a
 case study using the crystal structure determination of tryptamine
 free base
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              835
_journal_page_last               840
_journal_paper_doi               10.1107/S0108768102011370
_journal_volume                  58
_journal_year                    2002
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   12.28593(6)
_cell_length_b                   8.53351(4)
_cell_length_c                   8.49385(4)
_cell_volume                     890.513(7)
_cod_data_source_file            bm0051.cif
_cod_data_source_block           TRYPT_phase_1
_cod_database_code               2103407
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+x+1/2,-y+1/2,-z
-x,+y+1/2,-z+1/2
-x+1/2,-y,+z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
C1 .2030(4) .8790(7) 1.0953(5) .0464(7) Uiso 1.0
C2 .3076(4) .9420(6) 1.0836(5) .0464(7) Uiso 1.0
C3 .3748(4) .9048(7) .9605(6) .0464(7) Uiso 1.0
C4 .1659(4) .7708(6) .9885(6) .0464(7) Uiso 1.0
C5 .2333(3) .7249(6) .8653(5) .0464(7) Uiso 1.0
C6 .3376(3) .7930(6) .8526(5) .0464(7) Uiso 1.0
N7 .3864(3) .7303(5) .7217(5) .0507(14) Uiso 1.0
C8 .3178(4) .6250(7) .6542(5) .0464(7) Uiso 1.0
C9 .2223(3) .6177(6) .7353(5) .0464(7) Uiso 1.0
H10 .4567(13) .728(3) .708(3) .025 Uiso 1.0
C11 .1234(4) .5241(5) .6943(6) .0464(7) Uiso 1.0
C12 .0430(4) .6098(7) .5890(6) .0464(7) Uiso 1.0
N13 .0819(4) .6579(6) .4376(6) .0507(14) Uiso 1.0
H14 .4495(16) .943(4) .957(3) .025 Uiso 1.0
H15 .3254(15) 1.033(3) 1.143(3) .025 Uiso 1.0
H16 .1661(17) .885(3) 1.195(2) .025 Uiso 1.0
H17 .3334(17) .581(4) .553(3) .025 Uiso 1.0
H18 .1453(11) .4220(19) .647(2) .025 Uiso 1.0
H19 .0863(11) .4921(19) .7917(18) .025 Uiso 1.0
H20 .0922(18) .726(4) .998(3) .025 Uiso 1.0
H21 -.0196(13) .540(2) .5740(17) .025 Uiso 1.0
H22 .0158(18) .7059(18) .6429(18) .025 Uiso 1.0
H23 .108(3) .574(2) .378(3) .025 Uiso 1.0
H24 .126(3) .748(3) .432(3) .025 Uiso 1.0
loop_
_atom_type_symbol
C
N
H
