#------------------------------------------------------------------------------
#$Date: 2016-05-06 05:21:54 +0300 (Fri, 06 May 2016) $
#$Revision: 182802 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223987.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_7223987
loop_
_publ_author_name
'Dobrowolski, Michał A'
'Cyrański, Michał K'
'Wróbel, Zbigniew'
_publ_section_title
;
 Cyclic π-electron delocalization in non-planar linear acenes.
;
_journal_issue                   17
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11813
_journal_page_last               11820
_journal_paper_doi               10.1039/c5cp07056b
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C10 Br8'
_chemical_formula_sum            'C10 Br8'
_chemical_formula_weight         759.38
_chemical_name_common            Perbromonaphthalene
_chemical_name_systematic
; 
 Octabromonaphthalene 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-13 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3832(4)
_cell_length_b                   7.8114(3)
_cell_length_c                   16.5506(6)
_cell_measurement_temperature    100(2)
_cell_volume                     1471.66(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0154
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10395
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    21.775
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00072(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0126P)²+0.8689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0223
_refine_ls_wR_factor_ref         0.0227
_reflns_number_gt                1135
_reflns_number_total             1297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp07056b2.cif
_cod_data_source_block           pbrn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223985--7223988.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7223987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Br3 Br 0.86894(2) 0.11950(3) 0.683303(15) 0.01768(7) Uani 1 1 d
Br4 Br 0.63569(2) 0.05419(3) 0.573000(14) 0.01841(7) Uani 1 1 d
Br2 Br 0.84157(2) 0.28246(3) 0.864694(15) 0.01850(7) Uani 1 1 d
Br1 Br 0.58245(2) 0.32197(3) 0.945062(14) 0.01697(7) Uani 1 1 d
C2 C 0.70612(19) 0.2248(3) 0.80506(14) 0.0121(5) Uani 1 1 d
C4 C 0.62067(19) 0.1575(3) 0.67556(13) 0.0111(5) Uani 1 1 d
C3 C 0.7180(2) 0.1704(3) 0.72359(13) 0.0122(5) Uani 1 1 d
C1 C 0.5970(2) 0.2315(3) 0.83960(13) 0.0112(5) Uani 1 1 d
C10 C 0.5062(2) 0.1944(2) 0.70716(13) 0.0105(5) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br3 0.01023(12) 0.02157(13) 0.02124(14) 0.00272(10) 0.00336(10) 0.00252(9)
Br4 0.01943(14) 0.02518(14) 0.01060(13) -0.00356(10) 0.00286(10) 0.00291(10)
Br2 0.01243(13) 0.02152(13) 0.02154(14) -0.00185(10) -0.00763(10) 0.00032(10)
Br1 0.02014(14) 0.02123(13) 0.00953(12) -0.00300(9) -0.00265(10) -0.00065(10)
C2 0.0117(12) 0.0097(11) 0.0150(12) 0.0027(10) -0.0058(10) -0.0005(9)
C4 0.0136(12) 0.0116(11) 0.0081(11) 0.0012(9) 0.0032(10) -0.0008(9)
C3 0.0112(12) 0.0101(11) 0.0153(13) 0.0023(10) 0.0030(10) 0.0017(9)
C1 0.0158(13) 0.0102(11) 0.0075(11) 0.0003(9) -0.0013(9) 0.0003(9)
C10 0.0147(12) 0.0078(11) 0.0090(11) -0.0013(9) -0.0007(10) -0.0030(10)
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 C2 C3 119.6(2) . .
C1 C2 Br2 120.97(17) . .
C3 C2 Br2 119.37(17) . .
C3 C4 C10 120.7(2) . .
C3 C4 Br4 118.73(17) . .
C10 C4 Br4 119.77(16) . .
C4 C3 C2 119.8(2) . .
C4 C3 Br3 121.16(17) . .
C2 C3 Br3 119.08(16) . .
C2 C1 C10 120.6(2) . 3_656
C2 C1 Br1 118.65(17) . .
C10 C1 Br1 120.09(16) 3_656 .
C10 C10 C4 117.0(3) 3_656 .
C10 C10 C1 117.1(3) 3_656 3_656
C4 C10 C1 126.0(2) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br3 C3 1.885(2) .
Br4 C4 1.887(2) .
Br2 C2 1.885(2) .
Br1 C1 1.890(2) .
C2 C1 1.368(3) .
C2 C3 1.420(3) .
C4 C3 1.368(3) .
C4 C10 1.433(3) .
C1 C10 1.436(3) 3_656
C10 C10 1.425(4) 3_656
C10 C1 1.436(3) 3_656
