#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100854.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_8100854
loop_
_publ_author_name
'Crisma, M.'
'Possenti, M.'
'Lazzari, D.'
'Soverini, M.'
'De Lucchi, O.'
_publ_section_title
;
Crystal structure of 2α-(1,2-dibromoisopropyl)-5α-nitro-
5β-methyl-1,3-dioxane, C₈H₁₃NO₄Br₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              103
_journal_page_last               104
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '(C8 H13 N O4 Br2)'
_chemical_formula_sum            'C8 H13 Br2 N O4'
_chemical_formula_weight         347.01
_chemical_melting_point          387
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.279(2)
_cell_length_b                   9.308(3)
_cell_length_c                   10.219(3)
_cell_measurement_temperature    293(2)
_cell_volume                     597.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.930
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '387 K' was changed to '387' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8100854
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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.4140(2) 0.59897(10) 0.27844(10) 0.0733(4) Uani 1 2 a d . . .
Br2 Br -0.16041(15) 0.87971(14) 0.39741(11) 0.0796(4) Uani 1 2 a d . . .
C1 C 0.1271(16) 0.6787(9) 0.3112(8) 0.056(2) Uani 1 2 a d . . .
H1A H 0.0492 0.6840 0.2294 0.068 Uiso 1 2 a calc R . .
H1B H 0.0498 0.6153 0.3697 0.068 Uiso 1 2 a calc R . .
C2 C 0.1410(14) 0.8272(10) 0.3715(7) 0.0501(18) Uani 1 2 a d . . .
C3 C 0.2380(12) 0.9375(8) 0.2792(6) 0.0386(15) Uani 1 2 a d . . .
H3 H 0.3908 0.9182 0.2707 0.046 Uiso 1 2 a calc R . .
O1 O 0.2105(9) 1.0737(6) 0.3324(5) 0.0471(13) Uani 1 2 a d . . .
C4 C 0.2983(13) 1.1825(8) 0.2543(6) 0.0416(15) Uani 1 2 a d . . .
H4A H 0.4517 1.1710 0.2504 0.050 Uiso 1 2 a calc R . .
H4B H 0.2680 1.2754 0.2931 0.050 Uiso 1 2 a calc R . .
C5 C 0.2070(11) 1.1773(8) 0.1166(6) 0.0403(15) Uani 1 2 a d . . .
O2 O 0.1425(9) 0.9254(6) 0.1555(5) 0.0481(12) Uani 1 2 a d . . .
C6 C 0.2295(15) 1.0275(9) 0.0656(7) 0.0479(18) Uani 1 2 a d . . .
H6A H 0.1564 1.0196 -0.0177 0.057 Uiso 1 2 a calc R . .
H6B H 0.3789 1.0065 0.0512 0.057 Uiso 1 2 a calc R . .
C7 C 0.3061(15) 1.2872(9) 0.0252(7) 0.0502(18) Uani 1 2 a d . . .
H7A H 0.4516 1.2616 0.0083 0.075 Uiso 1 2 a calc R . .
H7B H 0.3010 1.3805 0.0652 0.075 Uiso 1 2 a calc R . .
H7C H 0.2284 1.2891 -0.0557 0.075 Uiso 1 2 a calc R . .
C8 C 0.2507(13) 0.8305(10) 0.5073(7) 0.0501(18) Uani 1 2 a d . . .
H8A H 0.3901 0.7888 0.5005 0.075 Uiso 1 2 a calc R . .
H8B H 0.1673 0.7765 0.5687 0.075 Uiso 1 2 a calc R . .
H8C H 0.2627 0.9281 0.5366 0.075 Uiso 1 2 a calc R . .
N1 N -0.0318(12) 1.2143(9) 0.1235(7) 0.0570(19) Uani 1 2 a d . . .
O3 O -0.1538(12) 1.1475(10) 0.0564(9) 0.093(3) Uani 1 2 a d . . .
O4 O -0.0825(15) 1.3141(11) 0.1910(7) 0.087(3) Uani 1 2 a d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.977(11) . ?
Br2 C2 1.972(9) . ?
C1 C2 1.516(12) . ?
C2 C3 1.521(10) . ?
C2 C8 1.549(10) . ?
C3 O1 1.390(9) . ?
C3 O2 1.404(8) . ?
O1 C4 1.403(9) . ?
C4 C5 1.520(9) . ?
C5 C6 1.494(11) . ?
C5 N1 1.540(10) . ?
C5 C7 1.519(10) . ?
O2 C6 1.430(9) . ?
N1 O3 1.201(12) . ?
N1 O4 1.201(12) . ?
