#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001695.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_2001695
loop_
_publ_author_name
'Abboud, K. A.'
'Davis, R. E.'
'Chen, K.-M.'
'Whitesell, J. K.'
_publ_section_title
;
 Structure at 198 K of a chiral tricyclic aminochloride,
 C₁₀H₁₇N.0.5HCl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              936
_journal_page_last               938
_journal_paper_doi               10.1107/S0108270192012502
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H17 Cl N'
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   17.320(2)
_cell_length_b                   17.320(2)
_cell_length_c                   16.963(2)
_cell_volume                     4406.9(9)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    .196
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             1674
_cod_data_source_file            st0476.cif
_cod_data_source_block           st0476_structure_1_of_1
_cod_depositor_comments
;

  Correcting the _cell_angle_gamma value; adding symmetry operators
  for the R32 hexagonal setting and updating the H-M symbol;
  recomputing the _cell_volume value.

  After these changes all computed chemical formula match, and match
  the author-provide formula from the original paper up to the
  disordered HCl moiety, which is not marked up.

  Saulius Gra\<zulis
  2014-06-18


  Setting occupancy of the H(1b) to 0.5 as described in the paper. Now
  the computed brutto fomula completely matches the one provided by
  the authors in the paper text.

  Saulius Gra\<zulis
  2014-06-18

;
_cod_original_cell_volume        4406.8(8)
_cod_original_sg_symbol_H-M      R32
_cod_original_formula_sum        'C10 H17 N1 Cl1'
_cod_database_code               2001695
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
loop_
_atom_site_occupancy
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
1.0 Cl .47610(10) 0 .5000 .0930(10)
1.0 N(1) .45910(10) .03610(10) .32030(10) .0380(10)
1.0 C(1) .5503(2) .0894(2) .2882(2) .0430(10)
1.0 C(2) .5659(2) .1683(2) .2377(2) .065(2)
1.0 C(3) .6217(3) .1707(3) .1692(2) .078(2)
1.0 C(4) .5860(3) .0751(3) .1512(2) .099(2)
1.0 C(5) .5647(2) .0269(2) .2322(2) .0580(10)
1.0 C(6) .4786(2) -.0614(2) .2344(2) .0560(10)
1.0 C(7) .4748(2) -.1296(3) .2950(3) .074(2)
1.0 C(8) .3774(2) -.1852(2) .3139(3) .086(2)
1.0 C(9) .3387(2) -.1237(2) .3100(2) .0600(10)
1.0 C(10) .4078(2) -.0408(2) .2661(2) .0450(10)
1.0 H(1a) .4622(16) .0168(17) .3685(15) .039(6)
0.5 H(1b) .431(3) .070(3) .330(3) .040
1.0 H(1) .5907(18) .1065(19) .3314(15) .047(7)
1.0 H(2a) .589(2) .225(2) .2730(19) .066(9)
1.0 H(2b) .513(3) .162(3) .222(2) .090(13)
1.0 H(3a) .695(3) .203(3) .184(3) .109(13)
1.0 H(3b) .621(3) .205(2) .122(2) .080
1.0 H(4a) .5322 .0535 .1211 .080
1.0 H(4b) .6282 .0659 .1221 .080
1.0 H(5) .614(3) .024(2) .246(2) .080
1.0 H(6) .464(2) -.088(2) .190(2) .070(10)
1.0 H(7a) .509(2) -.090(3) .343(2) .080
1.0 H(7b) .486(3) -.168(3) .268(3) .105(14)
1.0 H(8a) .3690 -.2112 .3654 .080
1.0 H(8b) .3487 -.2317 .2754 .080
1.0 H(9a) .286(3) -.149(2) .285(2) .068(9)
1.0 H(9b) .330(2) -.109(2) .361(2) .063(9)
1.0 H(10) .385(2) -.019(2) .2257(17) .063(8)
