#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/29/1502978.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_1502978
loop_
_publ_author_name
'Suzuki, Mitsuharu'
'Comito, Angelo'
'Khan, Saeed I.'
'Rubin, Yves'
_publ_section_title
;
 Nanochannel array within a multilayered network of a planarized
 dehydro[24]annulene.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2346
_journal_page_last               2349
_journal_paper_doi               10.1021/ol1006967
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C18 H6'
_chemical_formula_sum            'C18 H6'
_chemical_formula_weight         222.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.4772(17)
_cell_length_b                   10.4772(17)
_cell_length_c                   19.925(4)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.46
_cell_volume                     1894.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12238
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0392
_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)+(0.0664P)²+0.1603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                1335
_reflns_number_total             1787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1006967_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1502978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'
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
C1 C 0.0731(3) 0.0755(3) 0.17224(13) 0.0430(7) Uani 1 1 d .
H1 H 0.1220 0.0200 0.1756 0.052 Uiso 1 1 calc R
C2 C 0.1578(3) 0.2297(3) 0.17918(12) 0.0359(6) Uani 1 1 d .
C3 C 0.2292(3) 0.3628(3) 0.18568(11) 0.0335(5) Uani 1 1 d .
C4 C 0.3049(3) 0.5117(3) 0.19203(11) 0.0321(5) Uani 1 1 d .
C5 C 0.3678(3) 0.6441(3) 0.19667(11) 0.0342(5) Uani 1 1 d .
C6 C 0.4351(3) 0.7987(3) 0.20037(13) 0.0414(6) Uani 1 1 d .
H6 H 0.5379 0.8547 0.2090 0.050 Uiso 1 1 calc R
C7 C 0.3600(3) 0.8695(3) 0.19217(13) 0.0420(7) Uani 1 1 d .
H7 H 0.4121 0.9741 0.1946 0.050 Uiso 1 1 calc R
C8 C 0.2061(3) 0.7962(3) 0.18005(12) 0.0359(6) Uani 1 1 d .
C9 C 0.0748(3) 0.7320(3) 0.17138(12) 0.0346(6) Uani 1 1 d .
C10 C 0.1490(3) 0.2236(3) 0.00327(12) 0.0332(6) Uani 1 1 d .
C11 C 0.0832(3) 0.2904(3) 0.01021(13) 0.0363(6) Uani 1 1 d .
C12 C 0.0098(3) 0.3706(3) 0.02074(13) 0.0412(6) Uani 1 1 d .
H12 H -0.0949 0.3191 0.0204 0.049 Uiso 1 1 calc R
C13 C 0.0815(3) 0.5169(3) 0.03127(12) 0.0409(6) Uani 1 1 d .
H13 H 0.0252 0.5638 0.0387 0.049 Uiso 1 1 calc R
C14 C 0.2352(3) 0.6032(3) 0.03180(11) 0.0351(6) Uani 1 1 d .
C15 C 0.3685(3) 0.6716(3) 0.03027(11) 0.0328(5) Uani 1 1 d .
C16 C 0.5186(3) 0.7448(3) 0.02598(11) 0.0340(5) Uani 1 1 d .
C17 C 0.6502(3) 0.8053(3) 0.01875(12) 0.0345(6) Uani 1 1 d .
C18 C 0.8039(3) 0.8755(3) 0.00882(12) 0.0409(7) Uani 1 1 d .
H18 H 0.8601 0.9793 0.0149 0.049 Uiso 1 1 calc R
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 0.0000 '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'
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 C1 C2 123.65(14) 5 .
C1 C1 H1 118.2 5 .
C2 C1 H1 118.2 . .
C3 C2 C1 179.1(3) . .
C2 C3 C4 178.0(3) . .
C5 C4 C3 177.7(2) . .
C4 C5 C6 177.0(3) . .
C7 C6 C5 122.5(2) . .
C7 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C6 C7 C8 123.1(2) . .
C6 C7 H7 118.4 . .
C8 C7 H7 118.4 . .
C9 C8 C7 178.3(3) . .
C8 C9 C9 179.2(2) . 5
C11 C10 C10 178.9(3) . 4
C10 C11 C12 177.7(3) . .
C13 C12 C11 122.8(2) . .
C13 C12 H12 118.6 . .
C11 C12 H12 118.6 . .
C12 C13 C14 123.1(2) . .
C12 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C15 C14 C13 176.3(3) . .
C14 C15 C16 177.3(3) . .
C17 C16 C15 176.2(3) . .
C16 C17 C18 178.8(3) . .
C18 C18 C17 123.69(14) 4 .
C18 C18 H18 118.2 4 .
C17 C18 H18 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.346(6) 5
C1 C2 1.409(4) .
C1 H1 0.9500 .
C2 C3 1.215(3) .
C3 C4 1.358(3) .
C4 C5 1.205(3) .
C5 C6 1.408(4) .
C6 C7 1.335(4) .
C6 H6 0.9500 .
C7 C8 1.417(4) .
C7 H7 0.9500 .
C8 C9 1.204(3) .
C9 C9 1.370(5) 5
C10 C11 1.211(3) .
C10 C10 1.361(5) 4
C11 C12 1.410(4) .
C12 C13 1.343(4) .
C12 H12 0.9500 .
C13 C14 1.398(4) .
C13 H13 0.9500 .
C14 C15 1.210(3) .
C15 C16 1.365(3) .
C16 C17 1.205(3) .
C17 C18 1.410(4) .
C18 C18 1.346(6) 4
C18 H18 0.9500 .
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
C5 C6 C7 C8 1.0(4)
C11 C12 C13 C14 1.0(4)
