#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:36:33 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236523 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554068.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_1554068
loop_
_publ_author_name
'Salzillo, Tommaso'
'Della Valle, Raffaele Guido'
'Venuti, Elisabetta'
'Brillante, Aldo'
'Siegrist, Theo'
'Masino, Matteo'
'Mezzadri, Francesco'
'Girlando, Alberto'
_publ_section_title
;
 Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene:
 Raman and X-ray Analysis
;
_journal_issue                   3
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              1831
_journal_paper_doi               10.1021/acs.jpcc.5b11115
_journal_volume                  120
_journal_year                    2016
_chemical_formula_sum            'C26 H18'
_chemical_formula_weight         330.40
_chemical_name_common            9,10-Diphenylanthracene
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.404(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.216(2)
_cell_length_b                   21.111(5)
_cell_length_c                   10.041(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1818.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2011 (Giacovazzo et al. 2011)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'ω 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25950
_diffrn_reflns_theta_full        29.66
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          1.92
_exptl_crystal_size_mid          0.76
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0533
_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)+(0.0708P)²+0.0630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                3233
_reflns_number_total             5103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5b11115_si_003.cif
_cod_data_source_block           dpa_piatt
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1554068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.10752(14) 0.08976(5) 0.75186(12) 0.0474(3) Uani 1 1 d
C2 C -0.04333(14) 0.20853(5) 0.67608(13) 0.0486(3) Uani 1 1 d
C3 C -0.05580(14) 0.09337(5) 0.71228(13) 0.0478(3) Uani 1 1 d
C4 C -0.13134(14) 0.15241(6) 0.67730(13) 0.0492(3) Uani 1 1 d
C5 C 0.11826(14) 0.20448(5) 0.70742(13) 0.0471(3) Uani 1 1 d
C6 C 0.19541(13) 0.14600(5) 0.75064(12) 0.0474(3) Uani 1 1 d
C7 C 0.20718(14) 0.26071(6) 0.68711(13) 0.0498(3) Uani 1 1 d
C8 C -0.14920(14) 0.03440(6) 0.70394(14) 0.0516(3) Uani 1 1 d
C9 C 0.18985(16) 0.03125(6) 0.79118(15) 0.0563(3) Uani 1 1 d
C10 C -0.29633(16) 0.15858(7) 0.63965(16) 0.0627(4) Uani 1 1 d
C11 C 0.34684(17) 0.02813(7) 0.83052(17) 0.0656(4) Uani 1 1 d
C12 C 0.36131(15) 0.14020(7) 0.79499(15) 0.0582(3) Uani 1 1 d
C13 C -0.12485(16) 0.26770(7) 0.64038(15) 0.0603(3) Uani 1 1 d
C14 C 0.43386(17) 0.08366(7) 0.83453(17) 0.0677(4) Uani 1 1 d
C15 C 0.22078(16) 0.27050(7) 0.55622(16) 0.0608(3) Uani 1 1 d
C16 C -0.17993(16) 0.01153(6) 0.81944(16) 0.0585(3) Uani 1 1 d
C17 C -0.36780(18) 0.21566(8) 0.60758(19) 0.0748(4) Uani 1 1 d
C18 C -0.28088(18) 0.27103(8) 0.60795(19) 0.0740(4) Uani 1 1 d
C19 C -0.26945(18) -0.04271(7) 0.80797(19) 0.0698(4) Uani 1 1 d
C20 C 0.30886(19) 0.32078(8) 0.5372(2) 0.0729(4) Uani 1 1 d
C21 C 0.2797(2) 0.30271(7) 0.79674(18) 0.0748(4) Uani 1 1 d
C22 C 0.38421(18) 0.36079(7) 0.6483(2) 0.0754(5) Uani 1 1 d
C23 C -0.2080(2) 0.00089(8) 0.57709(18) 0.0858(5) Uani 1 1 d
C24 C -0.3278(2) -0.07449(8) 0.6817(2) 0.0812(5) Uani 1 1 d
C25 C 0.3693(2) 0.35225(8) 0.7772(2) 0.0855(5) Uani 1 1 d
C26 C -0.2967(3) -0.05305(9) 0.5663(2) 0.1021(7) Uani 1 1 d
H1 H 0.1283(16) -0.0067(7) 0.7884(14) 0.064(4) Uiso 1 1 d
H2 H 0.1694(17) 0.2406(7) 0.4795(16) 0.073(4) Uiso 1 1 d
H3 H -0.1328(17) 0.0340(7) 0.9135(18) 0.075(4) Uiso 1 1 d
H4 H 0.548(2) 0.0805(8) 0.8651(18) 0.094(5) Uiso 1 1 d
H5 H -0.484(2) 0.2191(8) 0.5837(17) 0.089(5) Uiso 1 1 d
H6 H -0.0636(17) 0.3059(7) 0.6371(15) 0.072(4) Uiso 1 1 d
H7 H 0.4214(17) 0.1774(7) 0.7929(15) 0.069(4) Uiso 1 1 d
H8 H -0.3544(19) 0.1231(8) 0.6436(17) 0.083(5) Uiso 1 1 d
H9 H 0.3961(19) -0.0121(8) 0.8570(17) 0.085(5) Uiso 1 1 d
H10 H 0.321(2) 0.3258(8) 0.4470(19) 0.095(5) Uiso 1 1 d
H11 H -0.334(2) 0.3123(8) 0.5824(18) 0.093(5) Uiso 1 1 d
H12 H 0.451(2) 0.3957(9) 0.6355(19) 0.100(5) Uiso 1 1 d
H13 H -0.181(2) 0.0154(9) 0.494(2) 0.113(6) Uiso 1 1 d
H14 H 0.424(2) 0.3814(9) 0.863(2) 0.107(6) Uiso 1 1 d
H15 H -0.393(2) -0.1116(9) 0.6741(18) 0.095(5) Uiso 1 1 d
H16 H -0.292(2) -0.0574(8) 0.8907(19) 0.092(5) Uiso 1 1 d
H17 H 0.266(2) 0.2981(8) 0.889(2) 0.094(5) Uiso 1 1 d
H18 H -0.338(2) -0.0745(10) 0.476(2) 0.112(6) Uiso 1 1 d
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
C3 C1 C9 121.93(11)
C3 C1 C6 119.90(10)
C9 C1 C6 118.16(11)
C5 C2 C13 121.57(11)
C5 C2 C4 120.12(10)
C13 C2 C4 118.30(11)
C4 C3 C1 119.82(10)
C4 C3 C8 119.99(11)
C1 C3 C8 120.18(10)
C3 C4 C10 121.79(11)
C3 C4 C2 120.15(11)
C10 C4 C2 118.06(11)
C2 C5 C6 119.65(10)
C2 C5 C7 120.54(10)
C6 C5 C7 119.71(10)
C5 C6 C12 122.05(11)
C5 C6 C1 120.13(11)
C12 C6 C1 117.82(11)
C15 C7 C21 118.48(13)
C15 C7 C5 119.51(11)
C21 C7 C5 121.99(12)
C16 C8 C23 117.66(13)
C16 C8 C3 122.31(12)
C23 C8 C3 120.04(12)
C11 C9 C1 121.72(12)
C17 C10 C4 121.39(13)
C9 C11 C14 120.17(13)
C14 C12 C6 121.51(13)
C18 C13 C2 121.21(13)
C12 C14 C11 120.56(14)
C7 C15 C20 120.36(15)
C8 C16 C19 121.10(14)
C10 C17 C18 120.54(14)
C13 C18 C17 120.49(14)
C24 C19 C16 120.25(15)
C22 C20 C15 120.41(15)
C7 C21 C25 120.68(16)
C25 C22 C20 119.72(15)
C26 C23 C8 121.02(16)
C19 C24 C26 119.53(15)
C22 C25 C21 120.29(17)
C24 C26 C23 120.43(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C3 1.4116(17)
C1 C9 1.4279(17)
C1 C6 1.4398(16)
C2 C5 1.4079(17)
C2 C13 1.4342(17)
C2 C4 1.4384(16)
C3 C4 1.4081(16)
C3 C8 1.4984(16)
C4 C10 1.4326(18)
C5 C6 1.4117(16)
C5 C7 1.4980(16)
C6 C12 1.4332(17)
C7 C15 1.3805(18)
C7 C21 1.3813(19)
C8 C16 1.3776(18)
C8 C23 1.383(2)
C9 C11 1.355(2)
C10 C17 1.355(2)
C11 C14 1.413(2)
C12 C14 1.3549(19)
C13 C18 1.355(2)
C15 C20 1.391(2)
C16 C19 1.391(2)
C17 C18 1.416(2)
C19 C24 1.360(2)
C20 C22 1.370(2)
C21 C25 1.390(2)
C22 C25 1.362(2)
C23 C26 1.383(2)
C24 C26 1.368(3)
