#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/47/1514773.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_1514773
loop_
_publ_author_name
'Shan, Liang'
'Liang, Zhixiong'
'Xu, Xiaomin'
'Tang, Qin'
'Miao, Qian'
_publ_section_title
;
 Revisiting zethrene: synthesis, reactivity and semiconductor properties
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3294
_journal_paper_doi               10.1039/c3sc51158h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C24 H14'
_chemical_formula_weight         302.35
_chemical_name_common            zethrene
_chemical_name_systematic
;
Dibenzo[de,mn]naphthacene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.607(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6522(13)
_cell_length_b                   5.4552(6)
_cell_length_c                   11.4821(12)
_cell_measurement_reflns_used    111
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     729.82(14)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6382
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7115
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0690
_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)+(0.1432P)²+0.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                1048
_reflns_number_total             1312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc51158h.txt
_cod_data_source_block           Zethrene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.97702(14) -0.2440(3) 0.10634(15) 0.0412(6) Uani 1 1 d .
H1 H 1.0182 -0.3706 0.1414 0.049 Uiso 1 1 calc R
C2 C 0.85882(14) -0.2108(3) 0.13756(15) 0.0395(5) Uani 1 1 d .
C3 C 0.80698(16) -0.3602(4) 0.21794(16) 0.0486(6) Uani 1 1 d .
H3A H 0.8496 -0.4834 0.2539 0.058 Uiso 1 1 calc R
C4 C 0.69157(16) -0.3304(4) 0.24665(17) 0.0532(6) Uani 1 1 d .
H4A H 0.6584 -0.4321 0.3019 0.064 Uiso 1 1 calc R
C5 C 0.62765(15) -0.1530(4) 0.19395(16) 0.0494(6) Uani 1 1 d .
H5A H 0.5506 -0.1364 0.2128 0.059 Uiso 1 1 calc R
C6 C 0.67628(14) 0.0068(3) 0.11096(14) 0.0418(6) Uani 1 1 d .
C7 C 0.61247(15) 0.1917(4) 0.05532(17) 0.0494(6) Uani 1 1 d .
H7A H 0.5351 0.2110 0.0722 0.059 Uiso 1 1 calc R
C8 C 0.66300(16) 0.3429(4) -0.02312(17) 0.0526(6) Uani 1 1 d .
H8A H 0.6199 0.4657 -0.0589 0.063 Uiso 1 1 calc R
C9 C 0.77939(15) 0.3159(4) -0.05072(16) 0.0471(6) Uani 1 1 d .
H9A H 0.8122 0.4214 -0.1046 0.056 Uiso 1 1 calc R
C10 C 0.84604(14) 0.1366(3) 0.00036(14) 0.0373(5) Uani 1 1 d .
C11 C 0.96881(13) 0.0999(3) -0.02841(14) 0.0359(5) Uani 1 1 d .
C12 C 0.79415(13) -0.0207(3) 0.08251(13) 0.0378(6) 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
C1 0.0373(10) 0.0419(10) 0.0444(10) 0.0021(8) -0.0042(7) 0.0049(8)
C2 0.0347(10) 0.0440(10) 0.0396(10) -0.0055(7) -0.0025(7) -0.0004(7)
C3 0.0436(11) 0.0537(11) 0.0484(10) 0.0046(8) -0.0012(8) 0.0004(8)
C4 0.0447(11) 0.0643(13) 0.0507(11) 0.0064(9) 0.0071(8) -0.0051(9)
C5 0.0369(10) 0.0615(13) 0.0500(11) -0.0045(8) 0.0080(8) -0.0015(8)
C6 0.0344(10) 0.0491(11) 0.0418(10) -0.0098(8) 0.0014(7) 0.0013(7)
C7 0.0354(10) 0.0564(12) 0.0566(12) -0.0078(9) 0.0043(8) 0.0097(8)
C8 0.0465(11) 0.0544(12) 0.0569(12) 0.0012(9) 0.0001(8) 0.0167(9)
C9 0.0438(11) 0.0477(11) 0.0498(11) 0.0019(8) 0.0037(8) 0.0063(8)
C10 0.0355(10) 0.0395(10) 0.0368(9) -0.0080(7) -0.0019(7) 0.0018(7)
C11 0.0353(10) 0.0363(9) 0.0360(9) -0.0060(7) -0.0042(7) 0.0013(7)
C12 0.0345(10) 0.0431(10) 0.0358(9) -0.0101(7) -0.0013(7) -0.0003(7)
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'
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
C11 C1 C2 123.14(17) 3_755 .
C3 C2 C12 119.64(16) . .
C3 C2 C1 121.41(17) . .
C12 C2 C1 118.95(17) . .
C2 C3 C4 121.33(18) . .
C5 C4 C3 120.12(18) . .
C4 C5 C6 121.14(16) . .
C7 C6 C5 122.39(16) . .
C7 C6 C12 118.64(18) . .
C5 C6 C12 118.97(18) . .
C8 C7 C6 120.44(16) . .
C7 C8 C9 120.80(17) . .
C10 C9 C8 121.36(18) . .
C9 C10 C12 118.14(16) . .
C9 C10 C11 122.77(17) . .
C12 C10 C11 119.08(16) . .
C1 C11 C11 119.73(19) 3_755 3_755
C1 C11 C10 121.76(16) 3_755 .
C11 C11 C10 118.50(19) 3_755 .
C10 C12 C6 120.62(17) . .
C10 C12 C2 120.58(16) . .
C6 C12 C2 118.79(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.352(3) 3_755
C1 C2 1.438(2) .
C2 C3 1.376(3) .
C2 C12 1.426(3) .
C3 C4 1.398(3) .
C4 C5 1.359(3) .
C5 C6 1.414(3) .
C6 C7 1.403(3) .
C6 C12 1.423(2) .
C7 C8 1.360(3) .
C8 C9 1.404(2) .
C9 C10 1.377(3) .
C10 C12 1.415(3) .
C10 C11 1.485(2) .
C11 C1 1.352(3) 3_755
C11 C11 1.460(3) 3_755
