#------------------------------------------------------------------------------
#$Date: 2018-06-17 09:03:28 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/01/7150115.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_7150115
loop_
_publ_author_name
'Smith, Keith'
'Liu, Chia-Hui'
'El-Hiti, Gamal A'
'Kang, Gurvinder S.'
'Jones, Elfyn'
'Clement, Simon G.'
'Checquer, Alex D.'
'Howarth, Oliver W.'
'Hursthouse, Michael B.'
'Coles, Simon J.'
_publ_section_title
;
 An extensive study of bromination of
 cis,trans,trans-1,5,9-cyclododecatriene: product structures and
 conformations.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1880
_journal_page_last               1892
_journal_paper_doi               10.1039/b417156j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C12 H18 Br2'
_chemical_formula_weight         322.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_audit_creation_method           'manually at CCDC'
_cell_angle_alpha                90
_cell_angle_beta                 102.83
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.733
_cell_length_b                   15.842
_cell_length_c                   10.62
_cell_volume                     1268.534
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo k alpha'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            9725
_diffrn_reflns_theta_max         23
_exptl_absorpt_coefficient_mu    62.94
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_F_000             640
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2475
_refine_ls_R_factor_gt           0.079
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                2475
_reflns_number_total             9725
_reflns_observed_criterion       Fo>3sigma(Fo)
_cod_data_source_file            b417156j.txt
_cod_data_source_block           compound_03HUR967
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1268.53
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        C12H18Br2
_cod_database_code               7150115
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 0.0210(2) 0.6514(1) 0.8705(1)
Br2 0.0292(2) 0.6344(1) 0.5328(1)
C1 0.0857(11) 0.5521(5) 0.7773(8)
C2 0.1905(12) 0.5801(5) 0.6802(8)
C3 0.3486(11) 0.6357(5) 0.7273(8)
C4 0.4922(12) 0.6270(7) 0.6499(10)
C5 0.5817(12) 0.5417(7) 0.6595(10)
C6 0.5979(12) 0.4860(7) 0.7483(10)
C7 0.6818(13) 0.4012(7) 0.7518(10)
C8 0.5484(13) 0.3284(6) 0.7530(10)
C9 0.4905(13) 0.3224(5) 0.8776(9)
C10 0.3486(11) 0.3532(6) 0.9064(9)
C11 0.2099(11) 0.4040(5) 0.8196(9)
C12 0.1896(12) 0.4911(5) 0.8795(8)
H11 -0.0390(77) 0.5278(37) 0.7165(56)
H21 0.2166(81) 0.5392(40) 0.6502(59)
H31 0.3071(11) 0.6930(5) 0.7206(8)
H32 0.3995(11) 0.6227(5) 0.8161(8)
H41 0.4394(12) 0.6379(7) 0.5607(10)
H42 0.5823(12) 0.6683(7) 0.6809(10)
H51 0.6308(12) 0.5256(7) 0.5876(10)
H61 0.5513(12) 0.5015(7) 0.8217(10)
H71 0.7316(13) 0.3958(7) 0.6771(10)
H72 0.7748(13) 0.3979(7) 0.8284(10)
H81 0.6075(13) 0.2768(6) 0.7405(10)
H82 0.4462(13) 0.3357(6) 0.6838(10)
H91 0.5679(13) 0.2919(5) 0.9456(9)
H101 0.3305(11) 0.3409(6) 0.9911(9)
H111 0.2431(11) 0.4121(5) 0.7385(9)
H112 0.0982(11) 0.3750(5) 0.8053(9)
H121 0.1277(12) 0.4845(5) 0.9479(8)
H122 0.3050(12) 0.5144(5) 0.9137(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 Br1 1.981,9
C2 Br2 1.970,10
C2 C1 1.512,14
C12 C1 1.540,13
C3 C2 1.501,13
C4 C3 1.527,14
C5 C4 1.512,16
C6 C5 1.277,14
C7 C6 1.488,14
C8 C7 1.550,15
C9 C8 1.491,14
C10 C9 1.298,13
C11 C10 1.486,12
C12 C11 1.542,14
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
? ? ? ? ?
