#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:36:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554065.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_1554065
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_moiety         'C26 H18'
_chemical_formula_sum            'C26 H18'
_chemical_formula_weight         330.43
_chemical_name_systematic        9,10-Diphenylanthracene
_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             06-09-12
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 112.307(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4976(10)
_cell_length_b                   20.413(2)
_cell_length_c                   10.0843(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1808.8(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 0.999
_diffrn_measured_fraction_theta_max 0.948
_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  0.050
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43684
_diffrn_reflns_theta_full        29.186
_diffrn_reflns_theta_max         30.722
_diffrn_reflns_theta_min         2.958
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             696
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9513
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000121
_refine_ls_structure_factor_coef F
_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: 
 4.37 -0.613 3.65 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0577
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0457
_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                2203
_reflns_number_total             5343
_reflns_threshold_expression     I>0.5σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.969(4)
_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               1554065
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 -0.1223(2) -0.11266(9) -0.4015(2) 0.0479 1.0000 Uani .
C2 C -0.1578(2) -0.00560(8) -0.53214(19) 0.0451 1.0000 Uani .
C3 C 0.0975(2) -0.05065(8) -0.42186(19) 0.0459 1.0000 Uani .
C4 C -0.0595(2) -0.05549(8) -0.45414(19) 0.0458 1.0000 Uani .
C5 C -0.1345(3) -0.17448(9) -0.4620(2) 0.0636 1.0000 Uani .
C6 C -0.1125(2) 0.04928(9) -0.0588(2) 0.0521 1.0000 Uani .
C7 C 0.0280(2) 0.05411(9) -0.0743(2) 0.0535 1.0000 Uani .
C8 C 0.0644(3) 0.10851(10) -0.1447(2) 0.0629 1.0000 Uani .
C9 C 0.3531(3) -0.09443(10) -0.3080(2) 0.0623 1.0000 Uani .
C10 C -0.2320(3) -0.15574(11) -0.2399(2) 0.0688 1.0000 Uani .
C11 C -0.1710(2) -0.10429(10) -0.2899(2) 0.0572 1.0000 Uani .
C12 C 0.2020(2) -0.09967(9) -0.3414(2) 0.0564 1.0000 Uani .
C13 C -0.1418(2) -0.00437(9) 0.0149(2) 0.0527 1.0000 Uani .
C14 C -0.3189(2) -0.00903(9) -0.5717(2) 0.0541 1.0000 Uani .
C15 C -0.2295(2) 0.10149(9) -0.1207(2) 0.0564 1.0000 Uani .
C16 C -0.2839(3) -0.01265(11) 0.0298(2) 0.0660 1.0000 Uani .
C17 C -0.2443(3) -0.21656(11) -0.3020(3) 0.0742 1.0000 Uani .
C18 C -0.3146(3) 0.10478(11) -0.2660(2) 0.0676 1.0000 Uani .
C19 C 0.2015(3) 0.11407(11) -0.1546(2) 0.0705 1.0000 Uani .
C20 C -0.4127(2) 0.03906(11) -0.6479(2) 0.0613 1.0000 Uani .
C21 C -0.4212(3) 0.15382(11) -0.3226(3) 0.0782 1.0000 Uani .
C22 C -0.3133(3) -0.06546(11) 0.0966(3) 0.0717 1.0000 Uani .
C23 C -0.4440(3) 0.20032(12) -0.2357(3) 0.0850 1.0000 Uani .
C24 C -0.1956(3) -0.22602(10) -0.4121(3) 0.0744 1.0000 Uani .
C25 C -0.2540(3) 0.14938(12) -0.0355(3) 0.0880 1.0000 Uani .
C26 C -0.3607(4) 0.19797(13) -0.0928(3) 0.1037 1.0000 Uani .
H51 H -0.0996 -0.1811 -0.5398 0.0790 1.0000 Uiso R
H81 H -0.0110 0.1424 -0.1852 0.0800 1.0000 Uiso R
H91 H 0.4212 -0.1286 -0.2538 0.0779 1.0000 Uiso R
H101 H -0.2656 -0.1492 -0.1605 0.0843 1.0000 Uiso R
H111 H -0.1617 -0.0613 -0.2467 0.0719 1.0000 Uiso R
H121 H 0.1619 -0.1379 -0.3111 0.0688 1.0000 Uiso R
H141 H -0.3611 -0.0467 -0.5421 0.0674 1.0000 Uiso R
H161 H -0.3606 0.0202 -0.0083 0.0828 1.0000 Uiso R
H171 H -0.2878 -0.2525 -0.2686 0.0888 1.0000 Uiso R
H181 H -0.2981 0.0722 -0.3282 0.0800 1.0000 Uiso R
H191 H 0.2237 0.1518 -0.2019 0.0872 1.0000 Uiso R
H201 H -0.5211 0.0354 -0.6730 0.0769 1.0000 Uiso R
H211 H -0.4787 0.1555 -0.4243 0.0881 1.0000 Uiso R
H221 H -0.4107 -0.0698 0.1042 0.0910 1.0000 Uiso R
H231 H -0.5184 0.2338 -0.2753 0.1008 1.0000 Uiso R
H241 H -0.2039 -0.2690 -0.4547 0.0888 1.0000 Uiso R
H251 H -0.1947 0.1483 0.0653 0.1060 1.0000 Uiso R
H261 H -0.3767 0.2300 -0.0312 0.1218 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 122.10(18) yes
C4 . C1 C11 119.66(16) yes
C5 . C1 C11 118.25(18) yes
C3 2_554 C2 C4 119.93(17) yes
C3 2_554 C2 C14 117.71(16) yes
C4 . C2 C14 122.35(17) yes
C2 2_554 C3 C4 120.01(16) yes
C2 2_554 C3 C12 117.90(17) yes
C4 . C3 C12 122.08(17) yes
C1 . C4 C3 120.28(16) yes
C1 . C4 C2 119.63(17) yes
C3 . C4 C2 120.06(16) yes
C1 . C5 C24 120.5(2) yes
C1 . C5 H51 119.0 no
C24 . C5 H51 120.4 no
C7 . C6 C13 119.97(18) yes
C7 . C6 C15 119.41(17) yes
C13 . C6 C15 120.61(19) yes
C13 2_555 C7 C6 120.01(17) yes
C13 2_555 C7 C8 118.1(2) yes
C6 . C7 C8 121.90(19) yes
C7 . C8 C19 121.6(2) yes
C7 . C8 H81 119.1 no
C19 . C8 H81 119.3 no
C20 2_554 C9 C12 120.1(2) yes
C20 2_554 C9 H91 119.7 no
C12 . C9 H91 120.2 no
C11 . C10 C17 119.6(2) yes
C11 . C10 H101 120.5 no
C17 . C10 H101 119.9 no
C10 . C11 C1 121.31(19) yes
C10 . C11 H111 120.2 no
C1 . C11 H111 118.5 no
C3 . C12 C9 122.12(19) yes
C3 . C12 H121 118.3 no
C9 . C12 H121 119.6 no
C7 2_555 C13 C6 120.01(18) yes
C7 2_555 C13 C16 117.74(18) yes
C6 . C13 C16 122.22(19) yes
C2 . C14 C20 121.86(19) yes
C2 . C14 H141 118.7 no
C20 . C14 H141 119.5 no
C6 . C15 C18 121.36(18) yes
C6 . C15 C25 121.35(19) yes
C18 . C15 C25 117.3(2) yes
C13 . C16 C22 122.0(2) yes
C13 . C16 H161 118.8 no
C22 . C16 H161 119.2 no
C10 . C17 C24 120.0(2) yes
C10 . C17 H171 120.1 no
C24 . C17 H171 119.9 no
C15 . C18 C21 121.0(2) yes
C15 . C18 H181 118.8 no
C21 . C18 H181 120.3 no
C22 2_555 C19 C8 120.5(2) yes
C22 2_555 C19 H191 119.6 no
C8 . C19 H191 120.0 no
C9 2_554 C20 C14 120.3(2) yes
C9 2_554 C20 H201 119.7 no
C14 . C20 H201 120.0 no
C18 . C21 C23 120.6(2) yes
C18 . C21 H211 119.8 no
C23 . C21 H211 119.7 no
C19 2_555 C22 C16 120.1(2) yes
C19 2_555 C22 H221 120.0 no
C16 . C22 H221 119.9 no
C21 . C23 C26 119.1(2) yes
C21 . C23 H231 120.1 no
C26 . C23 H231 120.7 no
C5 . C24 C17 120.3(2) yes
C5 . C24 H241 120.3 no
C17 . C24 H241 119.4 no
C15 . C25 C26 121.3(2) yes
C15 . C25 H251 118.3 no
C26 . C25 H251 120.3 no
C25 . C26 C23 120.7(2) yes
C25 . C26 H261 119.6 no
C23 . C26 H261 119.7 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 . 1.497(2) yes
C1 C5 . 1.387(3) yes
C1 C11 . 1.380(3) yes
C2 C3 2_554 1.436(2) yes
C2 C4 . 1.404(2) yes
C2 C14 . 1.428(3) yes
C3 C4 . 1.404(3) yes
C3 C12 . 1.426(3) yes
C5 C24 . 1.384(3) yes
C5 H51 . 0.971 no
C6 C7 . 1.405(3) yes
C6 C13 . 1.410(3) yes
C6 C15 . 1.495(3) yes
C7 C13 2_555 1.438(3) yes
C7 C8 . 1.429(3) yes
C8 C19 . 1.349(3) yes
C8 H81 . 0.967 no
C9 C20 2_554 1.409(3) yes
C9 C12 . 1.348(3) yes
C9 H91 . 0.967 no
C10 C11 . 1.384(3) yes
C10 C17 . 1.376(3) yes
C10 H101 . 0.976 no
C11 H111 . 0.968 no
C12 H121 . 0.968 no
C13 C16 . 1.423(3) yes
C14 C20 . 1.352(3) yes
C14 H141 . 0.966 no
C15 C18 . 1.381(3) yes
C15 C25 . 1.378(3) yes
C16 C22 . 1.355(3) yes
C16 H161 . 0.958 no
C17 C24 . 1.370(3) yes
C17 H171 . 0.963 no
C18 C21 . 1.384(3) yes
C18 H181 . 0.967 no
C19 C22 2_555 1.408(3) yes
C19 H191 . 0.971 no
C20 H201 . 0.965 no
C21 C23 . 1.364(3) yes
C21 H211 . 0.962 no
C22 H221 . 0.961 no
C23 C26 . 1.356(4) yes
C23 H231 . 0.954 no
C24 H241 . 0.967 no
C25 C26 . 1.378(3) yes
C25 H251 . 0.957 no
C26 H261 . 0.953 no
