#------------------------------------------------------------------------------
#$Date: 2019-11-24 03:36:18 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/40/1554066.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_1554066
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-Diphemylanthracene
_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                 113.003(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4051(9)
_cell_length_b                   20.2644(19)
_cell_length_c                   9.9777(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    105
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1750.4(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 0.995
_diffrn_measured_fraction_theta_max 0.954
_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  0.065
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42246
_diffrn_reflns_theta_full        29.443
_diffrn_reflns_theta_max         30.669
_diffrn_reflns_theta_min         2.718
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             696
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000149
_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: 
 183. 101. 138. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0875
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0782
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2797
_reflns_number_total             5174
_reflns_threshold_expression     I>0.5σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.981(9)
_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               1554066
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 -0.1203(2) -0.11369(10) -0.3985(2) 0.0208 1.0000 Uani .
C2 C -0.1598(2) -0.00606(10) -0.5320(2) 0.0194 1.0000 Uani .
C3 C 0.1004(2) -0.05105(9) -0.4216(2) 0.0195 1.0000 Uani .
C4 C -0.0587(2) -0.05629(9) -0.4535(2) 0.0192 1.0000 Uani .
C5 C -0.1301(3) -0.17686(10) -0.4568(2) 0.0255 1.0000 Uani .
C6 C -0.1160(2) 0.04931(10) -0.0600(2) 0.0220 1.0000 Uani .
C7 C 0.0251(2) 0.05434(10) -0.0772(2) 0.0224 1.0000 Uani .
C8 C 0.0591(3) 0.10975(10) -0.1494(2) 0.0253 1.0000 Uani .
C9 C 0.3620(2) -0.09465(10) -0.3051(2) 0.0255 1.0000 Uani .
C10 C -0.2300(2) -0.15537(11) -0.2325(2) 0.0265 1.0000 Uani .
C11 C -0.1700(2) -0.10382(10) -0.2860(2) 0.0230 1.0000 Uani .
C12 C 0.2074(2) -0.10071(10) -0.3405(2) 0.0232 1.0000 Uani .
C13 C -0.1423(2) -0.00453(10) 0.0171(2) 0.0223 1.0000 Uani .
C14 C -0.3234(2) -0.01049(10) -0.5724(2) 0.0224 1.0000 Uani .
C15 C -0.2357(2) 0.10153(10) -0.1236(2) 0.0230 1.0000 Uani .
C16 C -0.2856(2) -0.01301(11) 0.0343(2) 0.0267 1.0000 Uani .
C17 C -0.2420(3) -0.21795(11) -0.2932(2) 0.0290 1.0000 Uani .
C18 C -0.3182(2) 0.10576(11) -0.2737(2) 0.0257 1.0000 Uani .
C19 C 0.1974(3) 0.11593(11) -0.1608(2) 0.0275 1.0000 Uani .
C20 C -0.4212(2) 0.03772(11) -0.6512(2) 0.0252 1.0000 Uani .
C21 C -0.4276(3) 0.15535(11) -0.3332(2) 0.0293 1.0000 Uani .
C22 C -0.3125(3) -0.06683(11) 0.1029(2) 0.0280 1.0000 Uani .
C23 C -0.4558(3) 0.20131(11) -0.2442(3) 0.0325 1.0000 Uani .
C24 C -0.1914(3) -0.22873(11) -0.4045(2) 0.0293 1.0000 Uani .
C25 C -0.2645(3) 0.14863(12) -0.0354(2) 0.0349 1.0000 Uani .
C26 C -0.3738(3) 0.19791(12) -0.0948(3) 0.0391 1.0000 Uani .
H51 H -0.0945 -0.1842 -0.5344 0.0308 1.0000 Uiso R
H81 H -0.0183 0.1436 -0.1884 0.0307 1.0000 Uiso R
H91 H 0.4313 -0.1283 -0.2511 0.0318 1.0000 Uiso R
H101 H -0.2626 -0.1479 -0.1534 0.0315 1.0000 Uiso R
H111 H -0.1634 -0.0607 -0.2443 0.0281 1.0000 Uiso R
H121 H 0.1674 -0.1400 -0.3104 0.0287 1.0000 Uiso R
H141 H -0.3658 -0.0486 -0.5439 0.0271 1.0000 Uiso R
H161 H -0.3643 0.0199 -0.0043 0.0332 1.0000 Uiso R
H171 H -0.2850 -0.2535 -0.2584 0.0353 1.0000 Uiso R
H181 H -0.2971 0.0746 -0.3354 0.0312 1.0000 Uiso R
H191 H 0.2189 0.1540 -0.2080 0.0333 1.0000 Uiso R
H201 H -0.5304 0.0329 -0.6773 0.0305 1.0000 Uiso R
H211 H -0.4849 0.1576 -0.4371 0.0330 1.0000 Uiso R
H221 H -0.4104 -0.0712 0.1118 0.0354 1.0000 Uiso R
H231 H -0.5316 0.2353 -0.2861 0.0395 1.0000 Uiso R
H241 H -0.1973 -0.2719 -0.4443 0.0347 1.0000 Uiso R
H251 H -0.2069 0.1461 0.0678 0.0407 1.0000 Uiso R
H261 H -0.3920 0.2294 -0.0316 0.0474 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 122.19(18) yes
C4 . C1 C11 119.05(18) yes
C5 . C1 C11 118.75(19) yes
C3 2_554 C2 C4 119.93(18) yes
C3 2_554 C2 C14 118.00(18) yes
C4 . C2 C14 122.05(18) yes
C2 2_554 C3 C4 120.05(17) yes
C2 2_554 C3 C12 118.22(18) yes
C4 . C3 C12 121.71(18) yes
C1 . C4 C3 120.41(18) yes
C1 . C4 C2 119.51(18) yes
C3 . C4 C2 120.02(17) yes
C1 . C5 C24 120.4(2) yes
C1 . C5 H51 119.2 no
C24 . C5 H51 120.4 no
C7 . C6 C13 119.81(18) yes
C7 . C6 C15 119.14(18) yes
C13 . C6 C15 121.05(19) yes
C13 2_555 C7 C6 120.20(18) yes
C13 2_555 C7 C8 118.20(19) yes
C6 . C7 C8 121.56(19) yes
C7 . C8 C19 121.6(2) yes
C7 . C8 H81 118.6 no
C19 . C8 H81 119.9 no
C20 2_554 C9 C12 120.0(2) yes
C20 2_554 C9 H91 119.4 no
C12 . C9 H91 120.6 no
C11 . C10 C17 119.7(2) yes
C11 . C10 H101 120.2 no
C17 . C10 H101 120.1 no
C10 . C11 C1 121.2(2) yes
C10 . C11 H111 119.1 no
C1 . C11 H111 119.7 no
C3 . C12 C9 121.8(2) yes
C3 . C12 H121 118.5 no
C9 . C12 H121 119.7 no
C7 2_555 C13 C6 119.99(19) yes
C7 2_555 C13 C16 117.92(19) yes
C6 . C13 C16 122.06(19) yes
C2 . C14 C20 121.73(19) yes
C2 . C14 H141 119.4 no
C20 . C14 H141 118.9 no
C6 . C15 C18 120.71(19) yes
C6 . C15 C25 121.06(19) yes
C18 . C15 C25 118.2(2) yes
C13 . C16 C22 121.6(2) yes
C13 . C16 H161 118.9 no
C22 . C16 H161 119.5 no
C10 . C17 C24 119.8(2) yes
C10 . C17 H171 120.2 no
C24 . C17 H171 120.0 no
C15 . C18 C21 120.7(2) yes
C15 . C18 H181 118.9 no
C21 . C18 H181 120.4 no
C22 2_555 C19 C8 120.4(2) yes
C22 2_555 C19 H191 119.2 no
C8 . C19 H191 120.4 no
C9 2_554 C20 C14 120.2(2) yes
C9 2_554 C20 H201 120.3 no
C14 . C20 H201 119.5 no
C18 . C21 C23 120.4(2) yes
C18 . C21 H211 120.1 no
C23 . C21 H211 119.5 no
C19 2_555 C22 C16 120.3(2) yes
C19 2_555 C22 H221 120.2 no
C16 . C22 H221 119.5 no
C21 . C23 C26 119.5(2) yes
C21 . C23 H231 119.9 no
C26 . C23 H231 120.6 no
C5 . C24 C17 120.2(2) yes
C5 . C24 H241 120.1 no
C17 . C24 H241 119.7 no
C15 . C25 C26 121.1(2) yes
C15 . C25 H251 118.3 no
C26 . C25 H251 120.7 no
C25 . C26 C23 120.2(2) yes
C25 . C26 H261 119.3 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 . 1.497(3) yes
C1 C5 . 1.394(3) yes
C1 C11 . 1.389(3) yes
C2 C3 2_554 1.438(3) yes
C2 C4 . 1.404(3) yes
C2 C14 . 1.433(3) yes
C3 C4 . 1.407(3) yes
C3 C12 . 1.430(3) yes
C5 C24 . 1.395(3) yes
C5 H51 . 0.968 no
C6 C7 . 1.407(3) yes
C6 C13 . 1.412(3) yes
C6 C15 . 1.494(3) yes
C7 C13 2_555 1.441(3) yes
C7 C8 . 1.436(3) yes
C8 C19 . 1.355(3) yes
C8 H81 . 0.965 no
C9 C20 2_554 1.422(3) yes
C9 C12 . 1.361(3) yes
C9 H91 . 0.951 no
C10 C11 . 1.389(3) yes
C10 C17 . 1.390(3) yes
C10 H101 . 0.964 no
C11 H111 . 0.959 no
C12 H121 . 0.976 no
C13 C16 . 1.434(3) yes
C14 C20 . 1.361(3) yes
C14 H141 . 0.961 no
C15 C18 . 1.394(3) yes
C15 C25 . 1.395(3) yes
C16 C22 . 1.363(3) yes
C16 H161 . 0.958 no
C17 C24 . 1.386(3) yes
C17 H171 . 0.955 no
C18 C21 . 1.395(3) yes
C18 H181 . 0.955 no
C19 C22 2_555 1.417(3) yes
C19 H191 . 0.966 no
C20 H201 . 0.961 no
C21 C23 . 1.382(3) yes
C21 H211 . 0.965 no
C22 H221 . 0.964 no
C23 C26 . 1.386(3) yes
C23 H231 . 0.961 no
C24 H241 . 0.954 no
C25 C26 . 1.389(3) yes
C25 H251 . 0.959 no
C26 H261 . 0.959 no
