#------------------------------------------------------------------------------
#$Date: 2022-09-15 18:23:50 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277892 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150117.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_7150117
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 Br4'
_chemical_formula_weight         481.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_audit_creation_method           'manually at CCDC'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.163(2)
_cell_length_b                   12.517(1)
_cell_length_c                   14.250(1)
_cell_volume                     3061.3(5)
_diffrn_ambient_temperature      219
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_number            3112
_diffrn_reflns_theta_max         25.0
_exptl_absorpt_coefficient_mu    103.95
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    2.09
_exptl_crystal_F_000             1840
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1125
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                1125
_reflns_number_total             2691
_reflns_observed_criterion       Fo>3\s(Fo)
_cod_data_source_file            b417156j.txt
_cod_data_source_block           compound_TBCD-5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        3061.32
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7150117
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z
8 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Br1 0.1878(1) -0.1269(2) 0.0790(2) 0
Br2 0.3293(1) 0.0619(2) 0.1312(2) 0
Br3 -0.0187(1) 0.0709(2) 0.1435(2) 0
Br4 -0.0458(2) 0.3566(2) 0.1628(2) 0
C1 0.1952(12) 0.0141(15) 0.0190(13) 0
C2 0.2240(11) 0.0972(16) 0.0861(14) 0
C3 0.1715(12) 0.1270(18) 0.1678(15) 0
C4 0.1112(12) 0.2124(16) 0.1438(14) 0
C5 0.0404(11) 0.1826(15) 0.0811(13) 0
C6 -0.0094(12) 0.2746(15) 0.0539(13) 1
C7 0.0269(13) 0.3529(17) -0.0138(15) 0
C8 0.0558(15) 0.3049(21) -0.1076(16) 0
C9 0.1337(11) 0.2536(18) -0.1020(14) 0
C10 0.1548(12) 0.1596(17) -0.1353(14) 0
C11 0.2354(14) 0.1100(20) -0.1289(18) 0
C12 0.2368(12) 0.0050(18) -0.0747(15) 0
H11 0.1387(80) 0.0154(107) 0.0128(90) 0
H21 0.2429(91) 0.1493(139) 0.0462(108) 0
H31 0.1468(77) 0.0723(113) 0.1857(92) 0
H32 0.2012(67) 0.1581(92) 0.2365(84) 0
H41 0.0854(68) 0.2096(92) 0.2078(96) 0
H42 0.1392(96) 0.2789(141) 0.1258(108) 0
H51 0.0501(194) 0.1542(288) 0.0232(255) 0
H61 -0.0211(107) 0.4058(144) -0.0276(276) 0
H72 0.0850(82) 0.3830(108) 0.0029(98) 0
H81 0.0549(104) 0.3788(141) -0.1600(118) 0
H82 0.0208(79) 0.2639(101) -0.1092(81) 0
H91 0.1791(118) 0.2978(147) -0.0589(143) 0
H101 0.1158(102) 0.1158(132) -0.1754(107) 0
H111 0.2781(93) 0.1588(133) -0.0833(108) 0
H112 0.2592(157) 0.0997(207) -0.1847(166) 0
H121 0.3054(72) -0.0015(95) -0.0704(88) 0
H122 0.2198(125) -0.0364(182) -0.1169(133) 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 Br1 1.964(1)
C5 Br3 1.943(1)
C2 Br2 1.969(22)
C8 Br4 1.963(21)
C2 C1 1.497(28)
C12 C1 1.519(31)
C3 C2 1.519(29)
C4 C3 1.527(30)
C5 C4 1.554(30)
C6 C5 1.486(27)
C7 C6 1.509(29)
C8 C7 1.547(33)
C9 C8 1.485(31)
C10 C9 1.318(30)
C11 C10 1.519(34)
C12 C11 1.525(34)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-09-15T17:50:00+03:00
;
 Added missing symmetry operations to the space group symmetry operation list
 and updated space group information.
;
2 'Vaitkus, Antanas' 2022-09-15T19:20:00+03:00
;
 Marked attached hydrogen atoms.
;
