#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101385.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_8101385
loop_
_publ_author_name
'Akkurt, Mehmet'
'\Celik, İsmail'
'Tutar, Ahmet'
'\Cakmak, Osman'
'İde, Semra'
_publ_section_title
;
Crystal structure of 2,2-exo-3,5,5-exo-6-hexabromobicycloheptane, 
C₇H₆Br₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              529
_journal_page_last               530
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C7 H6 Br6'
_chemical_formula_weight         569.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.722(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2717(7)
_cell_length_b                   17.152(2)
_cell_length_c                   10.0043(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1236.4(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.060
_refine_ls_R_factor_obs          0.0859
_refine_ls_wR_factor_obs         0.2272
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br2 Br 0.9174(6) -0.0118(3) 0.1744(4) 0.084(2) Uani 1 d . .
Br30 Br 1.3523(6) 0.0527(3) 0.2047(5) 0.097(2) Uani 1 d . .
Br31 Br 1.3039(4) 0.0778(3) 0.5073(4) 0.078(2) Uani 1 d . .
Br5 Br 1.1310(5) 0.3423(3) 0.3828(4) 0.0745(15) Uani 1 d . .
Br60 Br 0.6948(5) 0.2846(3) 0.3125(4) 0.080(2) Uani 1 d . .
Br61 Br 0.8022(4) 0.1594(2) 0.5351(4) 0.0685(14) Uani 1 d . .
C1 C 0.8752(39) 0.1433(22) 0.2576(27) 0.065(9) Uani 1 d . .
H1 H 0.7507(39) 0.1346(22) 0.2090(27) 0.078 Uiso 1 calc R .
C2 C 0.9826(38) 0.0668(18) 0.3032(27) 0.056(8) Uani 1 d . .
H2 H 0.9500(38) 0.0501(18) 0.3908(27) 0.067 Uiso 1 calc R .
C3 C 1.1943(43) 0.1025(24) 0.3232(39) 0.076(12) Uani 1 d . .
C4 C 1.1743(38) 0.1852(21) 0.2917(31) 0.057(9) Uani 1 d . .
H4 H 1.2892(38) 0.2096(21) 0.2713(31) 0.068 Uiso 1 calc R .
C5 C 1.0898(38) 0.2259(18) 0.3968(28) 0.050(7) Uani 1 d . .
H5 H 1.1475(38) 0.2076(18) 0.4855(28) 0.060 Uiso 1 calc R .
C6 C 0.8812(31) 0.2019(19) 0.3759(24) 0.054(7) Uani 1 d . .
C7 C 1.0134(38) 0.1875(20) 0.1709(33) 0.064(8) Uani 1 d . .
H7A H 1.0402(38) 0.1581(20) 0.0930(33) 0.077 Uiso 1 calc R .
H7B H 0.9734(38) 0.2400(20) 0.1449(33) 0.077 Uiso 1 calc R .
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
Br2 C2 1.88(2) . ?
Br30 C3 1.95(3) . ?
Br31 C3 1.95(4) . ?
Br5 C5 2.03(3) . ?
Br60 C6 2.00(3) . ?
Br61 C6 1.91(2) . ?
C1 C6 1.55(4) . ?
C1 C2 1.56(5) . ?
C1 C7 1.60(4) . ?
C2 C3 1.64(4) . ?
C3 C4 1.46(5) . ?
C4 C5 1.46(4) . ?
C4 C7 1.57(4) . ?
C5 C6 1.56(4) . ?
