#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:36:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554067.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_1554067
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_compound_source        9,10-Diphenilanthracene
_chemical_formula_moiety         'C26 H18'
_chemical_formula_sum            'C26 H18'
_chemical_formula_weight         330.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-08-29
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 112.802(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4528(9)
_cell_length_b                   20.3370(19)
_cell_length_c                   10.0264(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1776.9(3)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42836
_diffrn_reflns_theta_full        29.214
_diffrn_reflns_theta_max         30.751
_diffrn_reflns_theta_min         2.979
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             696
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8308
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000107
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 151. 111. 115. 16.9 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0777
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0704
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2368
_reflns_number_total             5253
_reflns_threshold_expression     I>0.5σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.922(8)
_oxford_structure_analysis_title CRYSTALS_cif
_cod_data_source_file            jp5b11115_si_002.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/a 1 '
_cod_database_code               1554067
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
C1 C -0.1208(2) -0.11314(10) -0.3997(2) 0.0331 1.0000 Uani .
C2 C -0.1588(2) -0.00574(10) -0.5320(2) 0.0310 1.0000 Uani .
C3 C 0.0992(3) -0.05078(10) -0.4215(2) 0.0312 1.0000 Uani .
C4 C -0.0587(3) -0.05591(10) -0.4536(2) 0.0313 1.0000 Uani .
C5 C -0.1317(3) -0.17574(11) -0.4590(3) 0.0423 1.0000 Uani .
C6 C -0.1140(3) 0.04933(10) -0.0593(2) 0.0359 1.0000 Uani .
C7 C 0.0264(3) 0.05409(10) -0.0758(2) 0.0366 1.0000 Uani .
C8 C 0.0613(3) 0.10905(12) -0.1474(2) 0.0422 1.0000 Uani .
C9 C 0.3579(3) -0.09457(11) -0.3059(3) 0.0427 1.0000 Uani .
C10 C -0.2306(3) -0.15555(12) -0.2363(3) 0.0453 1.0000 Uani .
C11 C -0.1704(3) -0.10407(11) -0.2879(2) 0.0382 1.0000 Uani .
C12 C 0.2051(3) -0.10018(11) -0.3405(2) 0.0385 1.0000 Uani .
C13 C -0.1420(3) -0.00435(10) 0.0160(2) 0.0360 1.0000 Uani .
C14 C -0.3213(3) -0.00969(11) -0.5721(2) 0.0371 1.0000 Uani .
C15 C -0.2325(3) 0.10170(11) -0.1224(2) 0.0382 1.0000 Uani .
C16 C -0.2843(3) -0.01270(12) 0.0321(3) 0.0446 1.0000 Uani .
C17 C -0.2422(3) -0.21741(12) -0.2972(3) 0.0500 1.0000 Uani .
C18 C -0.3170(3) 0.10530(12) -0.2702(3) 0.0452 1.0000 Uani .
C19 C 0.1988(3) 0.11495(12) -0.1582(3) 0.0472 1.0000 Uani .
C20 C -0.4172(3) 0.03850(11) -0.6501(2) 0.0408 1.0000 Uani .
C21 C -0.4250(3) 0.15460(12) -0.3284(3) 0.0520 1.0000 Uani .
C22 C -0.3124(3) -0.06606(12) 0.1000(3) 0.0485 1.0000 Uani .
C23 C -0.4504(3) 0.20086(13) -0.2407(3) 0.0563 1.0000 Uani .
C24 C -0.1922(3) -0.22749(12) -0.4078(3) 0.0499 1.0000 Uani .
C25 C -0.2590(4) 0.14911(13) -0.0355(3) 0.0606 1.0000 Uani .
C26 C -0.3672(4) 0.19813(14) -0.0942(3) 0.0702 1.0000 Uani .
H51 H -0.0961 -0.1829 -0.5366 0.0531 1.0000 Uiso R
H81 H -0.0149 0.1432 -0.1869 0.0537 1.0000 Uiso R
H91 H 0.4270 -0.1287 -0.2517 0.0529 1.0000 Uiso R
H101 H -0.2642 -0.1485 -0.1576 0.0560 1.0000 Uiso R
H111 H -0.1623 -0.0608 -0.2448 0.0475 1.0000 Uiso R
H121 H 0.1654 -0.1393 -0.3099 0.0481 1.0000 Uiso R
H141 H -0.3638 -0.0477 -0.5429 0.0458 1.0000 Uiso R
H161 H -0.3622 0.0203 -0.0064 0.0565 1.0000 Uiso R
H171 H -0.2850 -0.2532 -0.2631 0.0594 1.0000 Uiso R
H181 H -0.2997 0.0731 -0.3321 0.0542 1.0000 Uiso R
H191 H 0.2200 0.1528 -0.2063 0.0580 1.0000 Uiso R
H201 H -0.5263 0.0342 -0.6756 0.0512 1.0000 Uiso R
H211 H -0.4823 0.1561 -0.4314 0.0590 1.0000 Uiso R
H221 H -0.4101 -0.0708 0.1086 0.0617 1.0000 Uiso R
H231 H -0.5262 0.2346 -0.2808 0.0679 1.0000 Uiso R
H241 H -0.1991 -0.2710 -0.4502 0.0588 1.0000 Uiso R
H251 H -0.2005 0.1475 0.0663 0.0719 1.0000 Uiso R
H261 H -0.3834 0.2297 -0.0314 0.0817 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C4 . C1 C5 122.1(2) yes
C4 . C1 C11 119.50(19) yes
C5 . C1 C11 118.4(2) yes
C3 2_554 C2 C4 119.92(19) yes
C3 2_554 C2 C14 117.89(19) yes
C4 . C2 C14 122.2(2) yes
C2 2_554 C3 C4 120.13(19) yes
C2 2_554 C3 C12 118.1(2) yes
C4 . C3 C12 121.8(2) yes
C1 . C4 C2 119.58(19) yes
C1 . C4 C3 120.42(19) yes
C2 . C4 C3 119.96(19) yes
C1 . C5 C24 120.6(2) yes
C1 . C5 H51 119.2 no
C24 . C5 H51 120.2 no
C7 . C6 C13 120.0(2) yes
C7 . C6 C15 119.2(2) yes
C13 . C6 C15 120.8(2) yes
C13 2_555 C7 C6 120.2(2) yes
C13 2_555 C7 C8 118.1(2) yes
C6 . C7 C8 121.6(2) yes
C7 . C8 C19 121.7(2) yes
C7 . C8 H81 119.0 no
C19 . C8 H81 119.3 no
C20 2_554 C9 C12 120.1(2) yes
C20 2_554 C9 H91 119.5 no
C12 . C9 H91 120.4 no
C11 . C10 C17 119.8(2) yes
C11 . C10 H101 120.3 no
C17 . C10 H101 120.0 no
C10 . C11 C1 121.3(2) yes
C10 . C11 H111 119.4 no
C1 . C11 H111 119.3 no
C3 . C12 C9 122.0(2) yes
C3 . C12 H121 118.7 no
C9 . C12 H121 119.3 no
C7 2_555 C13 C6 119.8(2) yes
C7 2_555 C13 C16 117.8(2) yes
C6 . C13 C16 122.3(2) yes
C2 . C14 C20 121.7(2) yes
C2 . C14 H141 119.1 no
C20 . C14 H141 119.2 no
C6 . C15 C18 121.0(2) yes
C6 . C15 C25 121.2(2) yes
C18 . C15 C25 117.8(2) yes
C13 . C16 C22 121.8(2) yes
C13 . C16 H161 118.8 no
C22 . C16 H161 119.4 no
C10 . C17 C24 119.7(2) yes
C10 . C17 H171 120.4 no
C24 . C17 H171 119.9 no
C15 . C18 C21 120.8(2) yes
C15 . C18 H181 119.0 no
C21 . C18 H181 120.2 no
C22 2_555 C19 C8 120.3(2) yes
C22 2_555 C19 H191 119.5 no
C8 . C19 H191 120.1 no
C9 2_554 C20 C14 120.3(2) yes
C9 2_554 C20 H201 120.1 no
C14 . C20 H201 119.6 no
C18 . C21 C23 120.6(2) yes
C18 . C21 H211 119.3 no
C23 . C21 H211 120.1 no
C19 2_555 C22 C16 120.2(3) yes
C19 2_555 C22 H221 119.6 no
C16 . C22 H221 120.2 no
C21 . C23 C26 119.2(2) yes
C21 . C23 H231 120.7 no
C26 . C23 H231 120.1 no
C5 . C24 C17 120.3(2) yes
C5 . C24 H241 119.7 no
C17 . C24 H241 120.1 no
C15 . C25 C26 121.2(2) yes
C15 . C25 H251 118.5 no
C26 . C25 H251 120.4 no
C25 . C26 C23 120.4(3) yes
C25 . C26 H261 119.1 no
C23 . C26 H261 120.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C4 . 1.496(3) yes
C1 C5 . 1.392(3) yes
C1 C11 . 1.384(3) yes
C2 C3 2_554 1.435(3) yes
C2 C4 . 1.406(3) yes
C2 C14 . 1.431(3) yes
C3 C4 . 1.404(3) yes
C3 C12 . 1.429(3) yes
C5 C24 . 1.388(3) yes
C5 H51 . 0.971 no
C6 C7 . 1.403(3) yes
C6 C13 . 1.410(3) yes
C6 C15 . 1.497(3) yes
C7 C13 2_555 1.439(3) yes
C7 C8 . 1.434(3) yes
C8 C19 . 1.351(3) yes
C8 H81 . 0.969 no
C9 C20 2_554 1.415(3) yes
C9 C12 . 1.353(3) yes
C9 H91 . 0.964 no
C10 C11 . 1.385(3) yes
C10 C17 . 1.384(3) yes
C10 H101 . 0.969 no
C11 H111 . 0.969 no
C12 H121 . 0.978 no
C13 C16 . 1.425(3) yes
C14 C20 . 1.358(3) yes
C14 H141 . 0.967 no
C15 C18 . 1.386(3) yes
C15 C25 . 1.385(3) yes
C16 C22 . 1.361(3) yes
C16 H161 . 0.959 no
C17 C24 . 1.379(3) yes
C17 H171 . 0.958 no
C18 C21 . 1.388(3) yes
C18 H181 . 0.958 no
C19 C22 2_555 1.413(3) yes
C19 H191 . 0.970 no
C20 H201 . 0.965 no
C21 C23 . 1.370(4) yes
C21 H211 . 0.963 no
C22 H221 . 0.965 no
C23 C26 . 1.373(4) yes
C23 H231 . 0.961 no
C24 H241 . 0.972 no
C25 C26 . 1.386(4) yes
C25 H251 . 0.955 no
C26 H261 . 0.951 no
