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#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548038.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_1548038
loop_
_publ_author_name
'Jason Potticary'
'Lui R. Terry'
'Christopher Bell'
'Alexandros N. Papanikolopoulos'
'Peter C. M. Christianen'
'Hans Engelkamp'
'Andrew M. Collins'
'Claudio Fontanesi'
'Gabriele Kociok-Kohn'
'Simon Crampin'
'Enrico Da Como'
'Simon R. Hall'
_publ_section_title
;
 An unforeseen polymorph of coronene by the application of magnetic fields
 during crystal growth
;
_journal_name_full               'Nature Communications'
_journal_page_first              11555
_journal_paper_doi               10.1038/ncomms11555
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C24 H12'
_chemical_formula_sum            'C24 H12'
_chemical_formula_weight         300.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 106.407(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0403(4)
_cell_length_b                   4.67100(10)
_cell_length_c                   15.6056(7)
_cell_measurement_reflns_used    2153
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.7040
_cell_measurement_theta_min      6.1300
_cell_volume                     702.07(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'SHELXL-2014 (Sheldrick, 2014)
;
_computing_structure_refinement
;SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5014
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.004
_diffrn_reflns_theta_min         4.706
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       plate
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0885P)²+0.0472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1153
_reflns_number_total             1377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms11555-s2.cif
_cod_data_source_block           s15phy4
_cod_database_code               1548038
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25897(13) 0.1617(3) 0.63742(9) 0.0355(3) Uani 1 1 d . . . . .
H1 H 0.2223 0.2426 0.6818 0.043 Uiso 1 1 calc R U . . .
C2 C 0.39222(12) 0.2482(2) 0.63259(8) 0.0298(3) Uani 1 1 d . . . . .
C3 C 0.47334(14) 0.4550(3) 0.69148(8) 0.0344(3) Uani 1 1 d . . . . .
H3 H 0.4382 0.5393 0.7361 0.041 Uiso 1 1 calc R U . . .
C4 C 0.60092(13) 0.5343(3) 0.68496(8) 0.0334(3) Uani 1 1 d . . . . .
H4 H 0.6526 0.6743 0.7249 0.040 Uiso 1 1 calc R U . . .
C5 C 0.65807(12) 0.4125(2) 0.61993(7) 0.0289(3) Uani 1 1 d . . . . .
C6 C 0.79190(13) 0.4872(3) 0.61306(8) 0.0336(3) Uani 1 1 d . . . . .
H6 H 0.8456 0.6249 0.6530 0.040 Uiso 1 1 calc R U . . .
C7 C 0.84461(12) 0.3651(3) 0.55041(8) 0.0349(3) Uani 1 1 d . . . . .
H7 H 0.9350 0.4172 0.5481 0.042 Uiso 1 1 calc R U . . .
C8 C 0.76709(12) 0.1608(3) 0.48820(8) 0.0303(3) Uani 1 1 d . . . . .
C9 C 0.81757(13) 0.0358(3) 0.42062(9) 0.0360(4) Uani 1 1 d . . . . .
H9 H 0.9062 0.0903 0.4156 0.043 Uiso 1 1 calc R U . . .
C10 C 0.63405(12) 0.0809(2) 0.49399(7) 0.0257(3) Uani 1 1 d . . . . .
C11 C 0.57935(12) 0.2062(2) 0.56026(7) 0.0254(3) Uani 1 1 d . . . . .
C12 C 0.44573(12) 0.1251(2) 0.56652(7) 0.0257(3) Uani 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 0.0181 0.0091 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C9 C1 C2 121.24(12) 3_656 .
C9 C1 H1 119.4 3_656 .
C2 C1 H1 119.4 . .
C12 C2 C1 118.78(11) . .
C12 C2 C3 118.82(11) . .
C1 C2 C3 122.40(12) . .
C4 C3 C2 121.01(12) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 121.49(12) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C11 C5 C4 118.69(11) . .
C11 C5 C6 118.79(11) . .
C4 C5 C6 122.52(11) . .
C7 C6 C5 121.26(11) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 121.41(11) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C10 C8 C9 118.75(11) . .
C10 C8 C7 118.50(11) . .
C9 C8 C7 122.75(11) . .
C1 C9 C8 121.23(12) 3_656 .
C1 C9 H9 119.4 3_656 .
C8 C9 H9 119.4 . .
C8 C10 C12 120.01(11) . 3_656
C8 C10 C11 120.13(11) . .
C12 C10 C11 119.86(11) 3_656 .
C5 C11 C12 119.84(11) . .
C5 C11 C10 119.89(11) . .
C12 C11 C10 120.26(11) . .
C2 C12 C11 120.14(11) . .
C2 C12 C10 119.99(11) . 3_656
C11 C12 C10 119.87(11) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.3669(19) 3_656
C1 C2 1.4197(17) .
C1 H1 0.9500 .
C2 C12 1.4124(16) .
C2 C3 1.4206(17) .
C3 C4 1.3647(19) .
C3 H3 0.9500 .
C4 C5 1.4184(17) .
C4 H4 0.9500 .
C5 C11 1.4158(16) .
C5 C6 1.4212(17) .
C6 C7 1.3614(18) .
C6 H6 0.9500 .
C7 C8 1.4256(17) .
C7 H7 0.9500 .
C8 C10 1.4142(16) .
C8 C9 1.4186(17) .
C9 C1 1.3669(19) 3_656
C9 H9 0.9500 .
C10 C12 1.4255(17) 3_656
C10 C11 1.4264(17) .
C11 C12 1.4236(17) .
C12 C10 1.4255(17) 3_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C9 C1 C2 C12 -0.30(19) 3_656 . . .
C9 C1 C2 C3 179.36(11) 3_656 . . .
C12 C2 C3 C4 -0.13(18) . . . .
C1 C2 C3 C4 -179.79(11) . . . .
C2 C3 C4 C5 -0.53(19) . . . .
C3 C4 C5 C11 0.64(18) . . . .
C3 C4 C5 C6 -178.64(10) . . . .
C11 C5 C6 C7 0.21(18) . . . .
C4 C5 C6 C7 179.49(10) . . . .
C5 C6 C7 C8 1.00(19) . . . .
C6 C7 C8 C10 -1.46(18) . . . .
C6 C7 C8 C9 178.23(11) . . . .
C10 C8 C9 C1 -0.96(19) . . . 3_656
C7 C8 C9 C1 179.36(11) . . . 3_656
C9 C8 C10 C12 0.98(18) . . . 3_656
C7 C8 C10 C12 -179.33(10) . . . 3_656
C9 C8 C10 C11 -178.97(9) . . . .
C7 C8 C10 C11 0.72(17) . . . .
C4 C5 C11 C12 -0.08(17) . . . .
C6 C5 C11 C12 179.22(9) . . . .
C4 C5 C11 C10 179.78(9) . . . .
C6 C5 C11 C10 -0.92(17) . . . .
C8 C10 C11 C5 0.44(17) . . . .
C12 C10 C11 C5 -179.51(9) 3_656 . . .
C8 C10 C11 C12 -179.70(9) . . . .
C12 C10 C11 C12 0.35(19) 3_656 . . .
C1 C2 C12 C11 -179.66(9) . . . .
C3 C2 C12 C11 0.67(17) . . . .
C1 C2 C12 C10 0.27(17) . . . 3_656
C3 C2 C12 C10 -179.40(10) . . . 3_656
C5 C11 C12 C2 -0.56(17) . . . .
C10 C11 C12 C2 179.58(9) . . . .
C5 C11 C12 C10 179.51(9) . . . 3_656
C10 C11 C12 C10 -0.35(19) . . . 3_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 9115
