#------------------------------------------------------------------------------
#$Date: 2025-08-06 08:43:26 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301665 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/53/1575334.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_1575334
loop_
_publ_author_name
'Karabinaki, Olga'
'Papastylianos, Stylianos'
'Padrón, Nayra Machín'
'Hatzidimitriou, Antonios'
'Christofilos, Dimitrios'
'Arvanitidis, John'
_publ_section_title
;
 Pressure Response of Crystalline Fluoranthene Probed by Raman
 Spectroscopy
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              697
_journal_paper_doi               10.3390/cryst15080697
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C16 H10'
_chemical_formula_sum            'C16 H10'
_chemical_formula_weight         202.26
_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   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 109.964(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.373(4)
_cell_length_b                   6.2292(11)
_cell_length_c                   19.881(4)
_cell_measurement_reflns_used    172
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2138.6(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24086
_diffrn_reflns_theta_full        25.173
_diffrn_reflns_theta_max         26.222
_diffrn_reflns_theta_min         1.304
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0003268
_refine_ls_shift/su_mean         0.0000307
_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: 
 3.36 4.04 1.59 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0837
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0787
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2905
_reflns_number_total             4118
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.83
_oxford_diffrn_Wilson_scale      9.40
_oxford_refine_ls_r_factor_ref   0.0472
_oxford_refine_ls_scale          0.3632(4)
_oxford_reflns_number_all        4114
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            fluoranthene_2449797.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               1575334
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.34538(9) 0.7582(3) 0.29439(8) 0.0451 1.0000 Uani . . . . . .
C2 C 0.38493(9) 0.5767(3) 0.32889(8) 0.0456 1.0000 Uani . . . . . .
C3 C 0.39677(9) 0.5229(3) 0.39939(8) 0.0529 1.0000 Uani . . . . . .
C4 C 0.36493(11) 0.6655(4) 0.43684(9) 0.0647 1.0000 Uani . . . . . .
C5 C 0.32536(11) 0.8449(4) 0.40430(10) 0.0652 1.0000 Uani . . . . . .
C6 C 0.31507(10) 0.8933(3) 0.33238(9) 0.0567 1.0000 Uani . . . . . .
C7 C 0.44044(11) 0.3348(3) 0.42695(11) 0.0680 1.0000 Uani . . . . . .
C8 C 0.46818(12) 0.2196(4) 0.38221(12) 0.0727 1.0000 Uani . . . . . .
C9 C 0.45447(11) 0.2724(3) 0.31160(11) 0.0647 1.0000 Uani . . . . . .
C10 C 0.41279(9) 0.4533(3) 0.28277(9) 0.0493 1.0000 Uani . . . . . .
C11 C 0.38705(9) 0.5643(3) 0.21421(9) 0.0494 1.0000 Uani . . . . . .
C12 C 0.34719(9) 0.7542(3) 0.22177(9) 0.0487 1.0000 Uani . . . . . .
C13 C 0.31836(11) 0.8892(3) 0.16502(9) 0.0625 1.0000 Uani . . . . . .
C14 C 0.32916(13) 0.8440(4) 0.10030(10) 0.0774 1.0000 Uani . . . . . .
C15 C 0.36644(13) 0.6620(4) 0.09335(11) 0.0762 1.0000 Uani . . . . . .
C16 C 0.39724(11) 0.5206(4) 0.14857(10) 0.0662 1.0000 Uani . . . . . .
C17 C 0.73796(10) 0.4262(3) 0.33287(9) 0.0569 1.0000 Uani . . . . . .
C18 C 0.77319(11) 0.3715(3) 0.40634(10) 0.0621 1.0000 Uani . . . . . .
C19 C 0.75189(10) 0.1949(3) 0.43544(10) 0.0597 1.0000 Uani . . . . . .
C20 C 0.69433(9) 0.0543(3) 0.39294(9) 0.0488 1.0000 Uani . . . . . .
C21 C 0.66226(9) 0.1076(3) 0.32113(9) 0.0481 1.0000 Uani . . . . . .
C22 C 0.68181(9) 0.2924(3) 0.29000(9) 0.0479 1.0000 Uani . . . . . .
C23 C 0.63287(10) 0.2889(3) 0.21418(9) 0.0505 1.0000 Uani . . . . . .
C24 C 0.58740(10) 0.0997(3) 0.20197(9) 0.0506 1.0000 Uani . . . . . .
C25 C 0.60537(9) -0.0152(3) 0.27028(9) 0.0486 1.0000 Uani . . . . . .
C26 C 0.57920(10) -0.1960(3) 0.29338(10) 0.0567 1.0000 Uani . . . . . .
C27 C 0.60966(11) -0.2537(3) 0.36554(10) 0.0629 1.0000 Uani . . . . . .
C28 C 0.66459(11) -0.1340(3) 0.41492(10) 0.0609 1.0000 Uani . . . . . .
C29 C 0.53735(11) 0.0580(3) 0.13382(9) 0.0607 1.0000 Uani . . . . . .
C30 C 0.53212(12) 0.2000(4) 0.07964(10) 0.0677 1.0000 Uani . . . . . .
C31 C 0.57573(12) 0.3838(4) 0.09165(10) 0.0675 1.0000 Uani . . . . . .
C32 C 0.62761(11) 0.4291(3) 0.15955(9) 0.0589 1.0000 Uani . . . . . .
H41 H 0.3720 0.6388 0.4857 0.0771 1.0000 Uiso R . . . . .
H51 H 0.3060 0.9414 0.4302 0.0790 1.0000 Uiso R . . . . .
H61 H 0.2896 1.0220 0.3109 0.0685 1.0000 Uiso R . . . . .
H71 H 0.4475 0.2880 0.4742 0.0821 1.0000 Uiso R . . . . .
H81 H 0.4938 0.0934 0.4000 0.0883 1.0000 Uiso R . . . . .
H91 H 0.4727 0.1848 0.2823 0.0790 1.0000 Uiso R . . . . .
H131 H 0.2933 1.0153 0.1705 0.0755 1.0000 Uiso R . . . . .
H141 H 0.3111 0.9420 0.0623 0.0944 1.0000 Uiso R . . . . .
H151 H 0.3730 0.6357 0.0498 0.0936 1.0000 Uiso R . . . . .
H161 H 0.4238 0.3953 0.1452 0.0803 1.0000 Uiso R . . . . .
H171 H 0.7513 0.5535 0.3140 0.0683 1.0000 Uiso R . . . . .
H181 H 0.8131 0.4611 0.4354 0.0742 1.0000 Uiso R . . . . .
H191 H 0.7766 0.1604 0.4850 0.0707 1.0000 Uiso R . . . . .
H261 H 0.5427 -0.2825 0.2605 0.0687 1.0000 Uiso R . . . . .
H271 H 0.5896 -0.3778 0.3799 0.0756 1.0000 Uiso R . . . . .
H281 H 0.6842 -0.1770 0.4633 0.0739 1.0000 Uiso R . . . . .
H291 H 0.5096 -0.0700 0.1264 0.0723 1.0000 Uiso R . . . . .
H301 H 0.4981 0.1706 0.0348 0.0828 1.0000 Uiso R . . . . .
H311 H 0.5722 0.4767 0.0545 0.0824 1.0000 Uiso R . . . . .
H321 H 0.6570 0.5529 0.1674 0.0709 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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C6 . 118.00(15) yes
C2 . C1 . C12 . 106.86(14) yes
C6 . C1 . C12 . 135.14(16) yes
C1 . C2 . C3 . 124.83(16) yes
C1 . C2 . C10 . 111.37(14) yes
C3 . C2 . C10 . 123.80(16) yes
C2 . C3 . C4 . 115.61(17) yes
C2 . C3 . C7 . 117.60(17) yes
C4 . C3 . C7 . 126.77(17) yes
C3 . C4 . C5 . 120.97(17) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 121.32(18) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 118.4 no
C5 . C6 . C1 . 119.26(18) yes
C5 . C6 . H61 . 120.7 no
C1 . C6 . H61 . 119.9 no
C3 . C7 . C8 . 117.93(18) yes
C3 . C7 . H71 . 120.2 no
C8 . C7 . H71 . 121.8 no
C7 . C8 . C9 . 123.85(19) yes
C7 . C8 . H81 . 116.9 no
C9 . C8 . H81 . 119.0 no
C8 . C9 . C10 . 120.19(19) yes
C8 . C9 . H91 . 120.8 no
C10 . C9 . H91 . 119.0 no
C2 . C10 . C9 . 116.59(16) yes
C2 . C10 . C11 . 105.92(15) yes
C9 . C10 . C11 . 137.49(17) yes
C10 . C11 . C12 . 108.03(14) yes
C10 . C11 . C16 . 132.31(17) yes
C12 . C11 . C16 . 119.60(17) yes
C1 . C12 . C11 . 107.77(15) yes
C1 . C12 . C13 . 132.62(17) yes
C11 . C12 . C13 . 119.59(16) yes
C12 . C13 . C14 . 120.1(2) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 119.9(2) yes
C13 . C14 . H141 . 119.1 no
C15 . C14 . H141 . 121.0 no
C14 . C15 . C16 . 122.74(19) yes
C14 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 119.0 no
C11 . C16 . C15 . 118.0(2) yes
C11 . C16 . H161 . 117.7 no
C15 . C16 . H161 . 124.2 no
C18 . C17 . C22 . 118.31(18) yes
C18 . C17 . H171 . 121.3 no
C22 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 122.26(18) yes
C17 . C18 . H181 . 118.2 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 120.86(17) yes
C18 . C19 . H191 . 121.0 no
C20 . C19 . H191 . 118.1 no
C19 . C20 . C21 . 115.87(17) yes
C19 . C20 . C28 . 127.98(17) yes
C21 . C20 . C28 . 116.14(16) yes
C20 . C21 . C22 . 124.41(16) yes
C20 . C21 . C25 . 124.07(16) yes
C22 . C21 . C25 . 111.51(15) yes
C21 . C22 . C17 . 118.23(15) yes
C21 . C22 . C23 . 106.26(15) yes
C17 . C22 . C23 . 135.51(17) yes
C22 . C23 . C24 . 107.88(15) yes
C22 . C23 . C32 . 131.04(17) yes
C24 . C23 . C32 . 121.07(16) yes
C23 . C24 . C25 . 108.27(14) yes
C23 . C24 . C29 . 118.80(17) yes
C25 . C24 . C29 . 132.93(18) yes
C24 . C25 . C21 . 106.05(15) yes
C24 . C25 . C26 . 136.00(17) yes
C21 . C25 . C26 . 117.90(16) yes
C25 . C26 . C27 . 119.62(18) yes
C25 . C26 . H261 . 119.6 no
C27 . C26 . H261 . 120.7 no
C26 . C27 . C28 . 122.47(18) yes
C26 . C27 . H271 . 117.5 no
C28 . C27 . H271 . 120.0 no
C20 . C28 . C27 . 119.75(17) yes
C20 . C28 . H281 . 119.6 no
C27 . C28 . H281 . 120.7 no
C24 . C29 . C30 . 119.68(19) yes
C24 . C29 . H291 . 117.5 no
C30 . C29 . H291 . 122.7 no
C29 . C30 . C31 . 121.45(18) yes
C29 . C30 . H301 . 118.5 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.33(19) yes
C30 . C31 . H311 . 120.5 no
C32 . C31 . H311 . 119.1 no
C31 . C32 . C23 . 118.65(19) yes
C31 . C32 . H321 . 120.1 no
C23 . C32 . H321 . 121.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.392(2) yes
C1 . C6 . 1.370(2) yes
C1 . C12 . 1.456(2) yes
C2 . C3 . 1.384(2) yes
C2 . C10 . 1.419(2) yes
C3 . C4 . 1.408(3) yes
C3 . C7 . 1.420(3) yes
C4 . C5 . 1.369(3) yes
C4 . H41 . 0.949 no
C5 . C6 . 1.409(2) yes
C5 . H51 . 0.938 no
C6 . H61 . 0.953 no
C7 . C8 . 1.369(3) yes
C7 . H71 . 0.949 no
C8 . C9 . 1.379(3) yes
C8 . H81 . 0.923 no
C9 . C10 . 1.373(2) yes
C9 . H91 . 0.938 no
C10 . C11 . 1.456(2) yes
C11 . C12 . 1.426(2) yes
C11 . C16 . 1.407(2) yes
C12 . C13 . 1.361(2) yes
C13 . C14 . 1.396(3) yes
C13 . H131 . 0.935 no
C14 . C15 . 1.355(3) yes
C14 . H141 . 0.939 no
C15 . C16 . 1.370(3) yes
C15 . H151 . 0.929 no
C16 . H161 . 0.934 no
C17 . C18 . 1.422(2) yes
C17 . C22 . 1.373(2) yes
C17 . H171 . 0.944 no
C18 . C19 . 1.361(3) yes
C18 . H181 . 0.946 no
C19 . C20 . 1.410(2) yes
C19 . H191 . 0.958 no
C20 . C21 . 1.386(2) yes
C20 . C28 . 1.424(3) yes
C21 . C22 . 1.410(2) yes
C21 . C25 . 1.407(2) yes
C22 . C23 . 1.468(2) yes
C23 . C24 . 1.417(2) yes
C23 . C32 . 1.371(2) yes
C24 . C25 . 1.470(2) yes
C24 . C29 . 1.378(2) yes
C25 . C26 . 1.364(2) yes
C26 . C27 . 1.397(2) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.364(3) yes
C27 . H271 . 0.942 no
C28 . H281 . 0.943 no
C29 . C30 . 1.371(3) yes
C29 . H291 . 0.931 no
C30 . C31 . 1.371(3) yes
C30 . H301 . 0.915 no
C31 . C32 . 1.390(3) yes
C31 . H311 . 0.923 no
C32 . H321 . 0.924 no
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-1 0 1 x .
1 0 1 x .
