#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/20/2212056.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212056
loop_
_publ_author_name
'Köppen, Robert'
'Emmerling, Franziska'
'Becker, Roland'
_publ_section_title
;
 Decabromodiphenylethane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o585
_journal_page_last               o586
_journal_paper_doi               10.1107/S1600536807000219
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H4 Br10'
_chemical_formula_moiety         'C14 H4 Br10'
_chemical_formula_sum            'C14 H4 Br10'
_chemical_formula_weight         971.17
_chemical_name_systematic        1,1'-ethane-1,2-diylbis(pentabromobenzene)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.095(7)
_cell_angle_beta                 107.198(8)
_cell_angle_gamma                112.263(8)
_cell_formula_units_Z            1
_cell_length_a                   7.864(5)
_cell_length_b                   7.970(4)
_cell_length_c                   9.116(5)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      3.45
_cell_volume                     494.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson,  1996) and SHELXTL (Bruker 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3366
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.39
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.271
_exptl_absorpt_correction_T_max  0.132
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.968
_refine_ls_extinction_coef       0.0022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+1.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                1491
_reflns_number_total             2247
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2235.cif
_cod_data_source_block           I
_cod_database_code               2212056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Br Br1 0.46511(15) 0.32632(11) 0.13937(10) 0.0500(3) Uani d . 1
Br Br2 0.17999(14) -0.10536(11) -0.02084(9) 0.0453(3) Uani d . 1
Br Br3 -0.00682(13) -0.39108(10) 0.18809(10) 0.0449(3) Uani d . 1
Br Br4 0.09457(12) -0.23991(10) 0.56051(9) 0.0396(3) Uani d . 1
Br Br5 0.38625(13) 0.19002(10) 0.72440(9) 0.0417(3) Uani d . 1
C C1 0.5504(10) 0.4370(9) 0.5009(9) 0.0291(17) Uani d . 1
H H1 0.6440 0.4814 0.4477 0.035 Uiso calc R 1
H H2 0.6232 0.4424 0.6089 0.035 Uiso calc R 1
C C2 0.4101(9) 0.2353(8) 0.4226(8) 0.0247(15) Uani d . 1
C C4 0.2353(10) -0.0195(9) 0.1926(8) 0.0273(16) Uani d . 1
C C5 0.1571(10) -0.1398(9) 0.2812(8) 0.0267(16) Uani d . 1
C C7 0.3282(10) 0.1096(9) 0.5100(8) 0.0265(16) Uani d . 1
C C3 0.3625(11) 0.1659(9) 0.2634(8) 0.0270(16) Uani d . 1
C C6 0.2010(10) -0.0748(9) 0.4392(8) 0.0249(15) Uani d . 1
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 0.0767(7) 0.0294(4) 0.0382(5) 0.0079(4) 0.0304(5) 0.0099(3)
Br2 0.0676(6) 0.0345(5) 0.0263(4) 0.0137(4) 0.0178(4) 0.0007(3)
Br3 0.0558(6) 0.0217(4) 0.0388(5) 0.0014(3) 0.0125(4) -0.0012(3)
Br4 0.0522(5) 0.0267(4) 0.0382(5) 0.0086(3) 0.0225(4) 0.0124(3)
Br5 0.0640(6) 0.0299(4) 0.0257(4) 0.0134(4) 0.0170(4) 0.0037(3)
C1 0.029(4) 0.021(3) 0.029(4) 0.004(3) 0.008(3) 0.004(3)
C2 0.025(4) 0.017(3) 0.028(4) 0.003(3) 0.011(3) -0.002(3)
C4 0.033(4) 0.027(4) 0.024(4) 0.016(3) 0.010(3) 0.001(3)
C5 0.028(4) 0.018(3) 0.032(4) 0.008(3) 0.009(3) 0.002(3)
C7 0.033(4) 0.023(3) 0.023(3) 0.012(3) 0.008(3) 0.002(3)
C3 0.038(4) 0.021(3) 0.028(4) 0.013(3) 0.018(3) 0.008(3)
C6 0.028(4) 0.019(3) 0.030(4) 0.010(3) 0.013(3) 0.006(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
C2 C1 C1 2_666 113.6(7)
C3 C2 C7 . 117.1(6)
C3 C2 C1 . 121.9(6)
C7 C2 C1 . 120.9(6)
C3 C4 C5 . 119.9(6)
C3 C4 Br2 . 119.7(5)
C5 C4 Br2 . 120.3(5)
C4 C5 C6 . 119.7(6)
C4 C5 Br3 . 120.0(5)
C6 C5 Br3 . 120.3(5)
C6 C7 C2 . 121.1(6)
C6 C7 Br5 . 118.9(5)
C2 C7 Br5 . 120.0(5)
C4 C3 C2 . 121.7(6)
C4 C3 Br1 . 118.9(5)
C2 C3 Br1 . 119.4(5)
C7 C6 C5 . 120.5(6)
C7 C6 Br4 . 119.9(5)
C5 C6 Br4 . 119.6(5)
Br1 H1 C1 . 109.2
Br1 H1 C1 . 109.1
C3 Br1 H1 . 68.2
C7 Br5 H2 . 68.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 C3 . 1.879(6)
Br2 C4 . 1.878(7)
Br3 C5 . 1.884(7)
Br4 C6 . 1.891(6)
Br5 C7 . 1.873(7)
C1 C2 . 1.529(9)
C1 C1 2_666 1.495(15)
C2 C3 . 1.400(9)
C2 C7 . 1.408(9)
C4 C3 . 1.401(9)
C4 C5 . 1.382(9)
C5 C6 . 1.387(10)
C7 C6 . 1.395(9)
Br1 H1 . 2.694
Br5 H2 . 2.692
