#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2202134.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_2202134
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o708
_journal_page_last  o710
_publ_section_title
;
1,14-Dibromotetradecane
;
loop_
_publ_author_name
  'Kenjiro Uno'
  'Naotake Nakamura'
_chemical_formula_moiety  'C14 H28 Br2'
_chemical_formula_sum  'C14 H28 Br2'
_chemical_formula_iupac  'C14 H28 Br2'
_chemical_formula_weight  356.16
_chemical_melting_point  322.9(4)
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 x,y,z
  2 -x,-y,-z
  3 -x+1/2,y+1/2,-z+1/2
  4 x+1/2,-y+1/2,z+1/2
_cell_length_a  5.486(6)
_cell_length_b  5.389(7)
_cell_length_c  27.827(4)
_cell_angle_alpha  90.0
_cell_angle_beta  93.38(4)
_cell_angle_gamma  90.0
_cell_volume  821.2(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  296.0(10)
_exptl_crystal_density_diffrn  1.440
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Br1 -0.11340(10)
  0.83990(10)
  0.21295(2) 0.0779(2) Uani d . 1.00 . . Br
  C1 0.0619(9) 0.5449(9) 0.1940(2) 0.0720(10)
  Uani d . 1.00 . . C
  C2 0.2116(8) 0.5888(9) 0.1518(2) 0.0660(10)
  Uani d . 1.00 . . C
  C3 0.3428(9) 0.3564(8) 0.13760(10)
  0.0660(10)
  Uani d . 1.00 . . C
  C4 0.4975(8) 0.3954(8) 0.09450(10)
  0.0650(10)
  Uani d . 1.00 . . C
  C5 0.6325(8) 0.1670(8) 0.07960(10)
  0.0630(10)
  Uani d . 1.00 . . C
  C6 0.7857(8) 0.2070(8) 0.03650(10)
  0.0650(10)
  Uani d . 1.00 . . C
  C7 0.9241(8) -0.0196(9) 0.02140(10)
  0.0640(10)
  Uani d . 1.00 . . C
  H1 0.1669 0.4926 0.2204 0.0868 Uiso c . 1.00 . . H
  H2 -0.0534 0.4178 0.1860 0.0868 Uiso c . 1.00 . . H
  H3 0.1075 0.6427 0.1254 0.0788 Uiso c . 1.00 . . H
  H4 0.3289 0.7140 0.1599 0.0788 Uiso c . 1.00 . . H
  H5 0.4462 0.3029 0.1642 0.0786 Uiso c . 1.00 . . H
  H6 0.2248 0.2316 0.1297 0.0786 Uiso c . 1.00 . . H
  H7 0.3933 0.4483 0.0681 0.0777 Uiso c . 1.00 . . H
  H8 0.6141 0.5214 0.1025 0.0777 Uiso c . 1.00 . . H
  H9 0.7374 0.1145 0.1060 0.0759 Uiso c . 1.00 . . H
  H10 0.5162 0.0407 0.0717 0.0759 Uiso c . 1.00 . . H
  H11 0.6802 0.2580 0.0100 0.0783 Uiso c . 1.00 . . H
  H12 0.9006 0.3348 0.0443 0.0783 Uiso c . 1.00 . . H
  H13 1.0299 -0.0704 0.0479 0.0771 Uiso c . 1.00 . . H
  H14 0.8093 -0.1476 0.0137 0.0771 Uiso c . 1.00 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Br1 0.0904(5) 0.0653(3) 0.0810(4) 0.0090(3) 0.0306(3) -0.0013(3)
  C1 0.086(3) 0.062(3) 0.072(3) 0.012(2) 0.026(3) 0.005(2)
  C2 0.071(3) 0.060(2) 0.067(2) 0.002(2) 0.017(2) 0.003(2)
  C3 0.073(3) 0.064(3) 0.061(2) 0.006(2) 0.019(2) 0.002(2)
  C4 0.072(3) 0.063(3) 0.062(2) 0.004(2) 0.018(2) 0.003(2)
  C5 0.071(3) 0.064(3) 0.056(2) 0.006(2) 0.016(2) 0.001(2)
  C6 0.073(3) 0.065(3) 0.058(2) 0.005(2) 0.018(2) 0.002(2)
  C7 0.070(3) 0.065(3) 0.059(2) 0.007(2) 0.016(2) 0.002(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Br1 C1 . . 1.947(5) yes
  C1 C2 . . 1.490(5) yes
  C2 C3 . . 1.509(6) yes
  C3 C4 . . 1.523(5) yes
  C4 C5 . . 1.507(6) yes
  C5 C6 . . 1.520(5) yes
  C6 C7 . . 1.510(6) yes
  C7 C7 . 2_755 1.508(7) yes
  C1 H1 . . 0.95 no
  C1 H2 . . 0.95 no
  C2 H3 . . 0.95 no
  C2 H4 . . 0.95 no
  C3 H5 . . 0.95 no
  C3 H6 . . 0.95 no
  C4 H7 . . 0.95 no
  C4 H8 . . 0.95 no
  C5 H9 . . 0.95 no
  C5 H10 . . 0.95 no
  C6 H11 . . 0.95 no
  C6 H12 . . 0.95 no
  C7 H13 . . 0.95 no
  C7 H14 . . 0.95 no