#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519772.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_1519772
loop_
_publ_author_name
'Devillanova, Francesco'
'Aragoni, Carla'
'Arca, Massimiliano'
'Huth, Susanne L.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C18H15Br8I5N6
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              254
_journal_year                    2006
_chemical_formula_sum            'C18 H15 Br8 I5 N6'
_chemical_formula_weight         1589.14
_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
_cell_angle_alpha                90.94(2)
_cell_angle_beta                 99.31(2)
_cell_angle_gamma                100.91(2)
_cell_formula_units_Z            2
_cell_length_a                   8.156(2)
_cell_length_b                   14.103(4)
_cell_length_c                   16.380(6)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1823.5(10)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36779
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    13.050
_exptl_absorpt_correction_T_max  0.7803
_exptl_absorpt_correction_T_min  0.0654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.021
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.00031(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         8316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+10.5782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                4961
_reflns_number_total             8316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-254.cif
_cod_data_source_block           2005slh0248
_cod_depositor_comments
;
Citation :
Devillanova, Francesco and Aragoni, Carla and Arca, Massimiliano and 
Huth, Susanne L. and Hursthouse, Michael B. (2006) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/254)

More at:
http://ecrystals.chem.soton.ac.uk/254/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0848(11) 0.1998(7) 0.3586(6) 0.027(2) Uani 1 1 d . . .
C2 C 1.0115(11) 0.0594(7) 0.2842(6) 0.024(2) Uani 1 1 d . . .
C3 C 0.9202(11) 0.1918(7) 0.2324(6) 0.023(2) Uani 1 1 d . . .
C4 C 1.1687(11) 0.2544(7) 0.4359(6) 0.025(2) Uani 1 1 d . . .
C5 C 1.2436(13) 0.2081(9) 0.5015(6) 0.037(3) Uani 1 1 d . . .
H5 H 1.2434 0.1407 0.4989 0.044 Uiso 1 1 calc R . .
C6 C 1.3214(15) 0.2689(14) 0.5734(8) 0.070(5) Uani 1 1 d . . .
H6 H 1.3817 0.2427 0.6194 0.084 Uiso 1 1 calc R . .
C7 C 1.3098(16) 0.3665(14) 0.5769(10) 0.072(5) Uani 1 1 d . . .
H7 H 1.3591 0.4059 0.6256 0.086 Uiso 1 1 calc R . .
C8 C 1.2315(19) 0.4031(11) 0.5135(10) 0.070(4) Uani 1 1 d . . .
H8 H 1.2235 0.4694 0.5163 0.084 Uiso 1 1 calc R . .
C9 C 1.0026(11) -0.0464(7) 0.2780(6) 0.022(2) Uani 1 1 d . . .
C10 C 1.0779(12) -0.0955(8) 0.3377(7) 0.032(2) Uani 1 1 d . . .
H10 H 1.1460 -0.0617 0.3858 0.038 Uiso 1 1 calc R . .
C11 C 1.0570(14) -0.1951(9) 0.3296(8) 0.048(3) Uani 1 1 d . . .
H11 H 1.1110 -0.2299 0.3716 0.058 Uiso 1 1 calc R . .
C12 C 0.9547(15) -0.2441(9) 0.2582(9) 0.051(3) Uani 1 1 d . . .
H12 H 0.9388 -0.3124 0.2512 0.062 Uiso 1 1 calc R . .
C13 C 0.8798(15) -0.1927(8) 0.2001(8) 0.046(3) Uani 1 1 d . . .
H13 H 0.8089 -0.2248 0.1520 0.055 Uiso 1 1 calc R . .
C14 C 0.8291(11) 0.2385(7) 0.1667(6) 0.023(2) Uani 1 1 d . . .
C15 C 0.7563(11) 0.1900(7) 0.0920(6) 0.029(2) Uani 1 1 d . . .
H15 H 0.7594 0.1238 0.0827 0.035 Uiso 1 1 calc R . .
C16 C 0.6756(13) 0.2435(13) 0.0287(7) 0.065(5) Uani 1 1 d . . .
H16 H 0.6274 0.2137 -0.0244 0.077 Uiso 1 1 calc R . .
C17 C 0.6693(16) 0.3403(14) 0.0467(12) 0.072(5) Uani 1 1 d . . .
H17 H 0.6161 0.3765 0.0056 0.087 Uiso 1 1 calc R . .
C18 C 0.7359(16) 0.3805(11) 0.1193(11) 0.064(4) Uani 1 1 d . . .
H18 H 0.7268 0.4453 0.1308 0.077 Uiso 1 1 calc R . .
N1 N 0.9975(9) 0.2466(5) 0.3007(5) 0.0230(17) Uani 1 1 d . . .
N2 N 1.0995(9) 0.1072(6) 0.3519(5) 0.0241(18) Uani 1 1 d . . .
N3 N 0.9180(9) 0.0973(5) 0.2209(5) 0.0248(18) Uani 1 1 d . . .
N4 N 1.1612(11) 0.3487(7) 0.4436(6) 0.040(2) Uani 1 1 d . . .
H4 H 1.1086 0.3757 0.4017 0.048 Uiso 1 1 d R . .
N5 N 0.9052(10) -0.0947(6) 0.2100(6) 0.035(2) Uani 1 1 d . . .
H5A H 0.8568 -0.0620 0.1710 0.042 Uiso 1 1 d R . .
N6 N 0.8165(11) 0.3344(6) 0.1783(6) 0.042(2) Uani 1 1 d . . .
H6A H 0.8629 0.3654 0.2260 0.050 Uiso 1 1 d R . .
Br1 Br 0.55535(14) 0.16548(8) 0.77934(7) 0.0405(3) Uani 1 1 d . . .
I1 I 0.58458(8) -0.01552(6) 0.79126(4) 0.0403(2) Uani 1 1 d . . .
Br8 Br 0.78376(13) 0.03883(9) 0.43394(7) 0.0401(3) Uani 1 1 d . . .
I6 I 0.5000 0.0000 0.5000 0.0301(2) Uani 1 2 d S . .
Br2 Br 0.36057(14) 0.22008(10) 0.19131(7) 0.0469(3) Uani 1 1 d . . .
Br3 Br 0.73876(15) 0.33317(10) 0.49485(8) 0.0502(3) Uani 1 1 d . . .
I2 I 0.56138(8) 0.28348(5) 0.34970(5) 0.0383(2) Uani 1 1 d . . .
Br5 Br -0.01684(13) 0.51149(8) 0.33033(7) 0.0374(3) Uani 1 1 d . . .
Br6 Br 0.53488(14) 0.58555(10) 0.17843(8) 0.0506(3) Uani 1 1 d . . .
I4 I 0.26714(8) 0.54617(5) 0.25368(4) 0.03465(19) Uani 1 1 d . . .
Br4 Br 0.99359(14) 0.60835(8) 0.08023(7) 0.0401(3) Uani 1 1 d . . .
I3 I 0.81309(9) 0.67515(6) -0.04475(5) 0.0441(2) Uani 1 1 d . . .
Br7 Br 0.68443(13) 0.93658(8) 0.03119(7) 0.0377(3) Uani 1 1 d . . .
I5 I 1.0000 1.0000 0.0000 0.0322(2) Uani 1 2 d S . .
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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 C1 N1 125.5(9) . .
N2 C1 C4 117.1(9) . .
N1 C1 C4 117.4(8) . .
N2 C2 N3 126.0(8) . .
N2 C2 C9 117.6(8) . .
N3 C2 C9 116.3(8) . .
N3 C3 N1 125.4(9) . .
N3 C3 C14 117.4(8) . .
N1 C3 C14 117.1(8) . .
N4 C4 C5 120.8(9) . .
N4 C4 C1 118.7(9) . .
C5 C4 C1 120.3(9) . .
C4 C5 C6 115.2(11) . .
C4 C5 H5 122.4 . .
C6 C5 H5 122.4 . .
C7 C6 C5 120.8(12) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C8 C7 C6 119.8(13) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 N4 121.1(15) . .
C7 C8 H8 119.4 . .
N4 C8 H8 119.4 . .
C10 C9 N5 119.6(9) . .
C10 C9 C2 123.6(9) . .
N5 C9 C2 116.8(8) . .
C9 C10 C11 120.4(10) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 119.0(11) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C13 C12 C11 118.9(11) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 N5 120.2(11) . .
C12 C13 H13 119.9 . .
N5 C13 H13 119.9 . .
C15 C14 N6 119.1(9) . .
C15 C14 C3 121.3(9) . .
N6 C14 C3 119.6(8) . .
C14 C15 C16 117.5(11) . .
C14 C15 H15 121.2 . .
C16 C15 H15 121.2 . .
C17 C16 C15 119.0(12) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C18 C17 C16 120.1(13) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 N6 122.5(14) . .
C17 C18 H18 118.7 . .
N6 C18 H18 118.7 . .
C3 N1 C1 114.3(8) . .
C2 N2 C1 114.7(8) . .
C3 N3 C2 113.9(8) . .
C4 N4 C8 122.2(12) . .
C4 N4 H4 118.9 . .
C8 N4 H4 118.9 . .
C9 N5 C13 121.8(9) . .
C9 N5 H5A 119.1 . .
C13 N5 H5A 119.1 . .
C18 N6 C14 121.6(11) . .
C18 N6 H6A 119.2 . .
C14 N6 H6A 119.2 . .
Br8 I6 Br8 180.0 2_656 .
Br3 I2 Br2 177.49(5) . .
Br6 I4 Br5 177.79(5) . .
Br7 I5 Br7 180.0 2_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.338(12) .
C1 N1 1.350(12) .
C1 C4 1.467(13) .
C2 N2 1.317(12) .
C2 N3 1.363(12) .
C2 C9 1.481(13) .
C3 N3 1.339(12) .
C3 N1 1.343(12) .
C3 C14 1.448(13) .
C4 N4 1.347(13) .
C4 C5 1.385(14) .
C5 C6 1.430(18) .
C5 H5 0.9500 .
C6 C7 1.40(2) .
C6 H6 0.9500 .
C7 C8 1.30(2) .
C7 H7 0.9500 .
C8 N4 1.350(15) .
C8 H8 0.9500 .
C9 C10 1.343(14) .
C9 N5 1.349(12) .
C10 C11 1.384(15) .
C10 H10 0.9500 .
C11 C12 1.408(17) .
C11 H11 0.9500 .
C12 C13 1.344(17) .
C12 H12 0.9500 .
C13 N5 1.361(13) .
C13 H13 0.9500 .
C14 C15 1.378(13) .
C14 N6 1.388(12) .
C15 C16 1.438(18) .
C15 H15 0.9500 .
C16 C17 1.40(2) .
C16 H16 0.9500 .
C17 C18 1.30(2) .
C17 H17 0.9500 .
C18 N6 1.329(16) .
C18 H18 0.9500 .
N4 H4 0.8800 .
N5 H5A 0.8800 .
N6 H6A 0.8800 .
Br1 I1 2.6158(16) .
Br8 I6 2.6789(12) .
I6 Br8 2.6789(12) 2_656
Br2 I2 2.8649(17) .
Br3 I2 2.5856(17) .
Br5 I4 2.7772(15) .
Br6 I4 2.6515(15) .
Br4 I3 2.6190(16) .
Br7 I5 2.6934(12) .
I5 Br7 2.6934(12) 2_775
