#------------------------------------------------------------------------------
#$Date: 2020-03-17 13:24:37 +0200 (Tue, 17 Mar 2020) $
#$Revision: 249442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001000.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_2001000
loop_
_publ_author_name
'Frydenvang, K.'
'Jensen, B.'
_publ_section_title
;
 Structures of muscarone iodide and muscarone picrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              469
_journal_page_last               474
_journal_paper_doi               10.1107/S0108270191006169
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C9 H18 N1 O2,I1'
_chemical_formula_sum            'C9 H18 I N O2'
_chemical_formula_weight         299.0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  ' P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.791(2)
_cell_length_b                   13.097(2)
_cell_length_c                   7.4390(9)
_cell_volume                     1246.2(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.516
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_F_000             592
_cod_data_source_file            ab0199.cif
_cod_data_source_block           ab0199a
loop_
_cod_entry_issue_id
_cod_entry_issue_origin
_cod_entry_issue_severity
_cod_entry_issue_description
_cod_entry_issue_author
_cod_entry_issue_date
1 original warning
;

 The original ab0199.cif file contained an apparently nonexisting Hall
 symbol, '-P 2c -2n'. The H-M symbol, however, the 'P n a m' of the
 original file, would lead to a packing where two moleecules overlap
 on each other. It was thus conjectured that the correct Hall symbol
 was ' P 2c -2n', without the 'minus' sign at the beginning, and the
 H-M symbol corresponding to such symbol is 'P n a 21'. The
 cif_molecule program gives molecules with reasonable packing for such
 symmetry.

 It must be also noted that _chemical_formula_sum provided in this
 entry is not compatible with the atoms list; one hydrogen and one
 methyl group seems to be missing from the coordinate entries.

 This entry needs additional attention of a specialist.
;
'Saulius Gra\<zulis' 2009-06-23
_cod_original_cell_volume        1246.3(6)
_cod_original_formula_sum        'C9 H18 I1 N1 O2'
_cod_database_code               2001000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I .180880(10) .143570(10) -.250
C1 1.0969(2) .3939(2) .2726(7)
C2 .9956(2) .3949(3) .1696(5)
C3 .9238(2) .3064(2) .2166(4)
C4 .8146(2) .3483(2) .250
C5 .8262(2) .4601(2) .1872(4)
C6 .7716(2) .5375(2) .3061(4)
N7 .65820(10) .5584(2) .250
C8 .6314(2) .6191(2) .0880(3)
C9 .5942(2) .4619(2) .250
O11 .93590(10) .48340(10) .2142(3)
O12 .9509(2) .21870(10) .2309(4)
H21 1.011(3) .388(3) .042(6)
H41 .771(3) .304(3) .175(5)
H42 .786(3) .337(3) .382(6)
H51 .809(3) .469(3) .051(5)
H61 .811(2) .606(3) .284(6)
H62 .777(3) .516(3) .439(5)
H91 .524(2) .484(2) .250
H92 .6110(10) .4230(10) .144(3)
H81 .557(2) .637(2) .095(4)
H82 .674(2) .685(2) .089(4)
H83 .643(2) .580(2) -.013(4)
H11 1.139 .451 .239
H12 1.083 .398 .399
H13 1.134 .333 .249
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.505(5)
C2 C3 1.520(4)
C2 O11 1.427(4)
C3 C4 1.521(4)
C3 O12 1.206(3)
C4 C5 1.545(3)
C5 O11 1.450(3)
C5 C6 1.516(4)
C6 N7 1.534(3)
N7 C8 1.484(2)
N7 C9 1.506(3)
N7 C10 1.484(2)
