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#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516530.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_4516530
loop_
_publ_author_name
'Kataeva, Olga'
'Khrizanforov, Mikhail'
'Budnikova, Yulia'
'Islamov, Daut'
'Burganov, Timur'
'Vandyukov, Alexander'
'Lyssenko, Konstantin'
'Mahns, Benjamin'
'Nohr, Markus'
'Hampel, Silke'
'Knupfer, Martin'
_publ_section_title
;
 Crystal Growth, Dynamic and Charge Transfer Properties of New Coronene
 Charge Transfer Complexes
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              331
_journal_paper_doi               10.1021/acs.cgd.5b01301
_journal_volume                  16
_journal_year                    2015
_chemical_formula_moiety         'C24 H12'
_chemical_formula_sum            'C24 H12'
_chemical_formula_weight         300.34
_chemical_name_common            Coronene
_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_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.576(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0086(4)
_cell_length_b                   4.6651(2)
_cell_length_c                   15.5437(6)
_cell_measurement_reflns_used    3517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.36
_cell_measurement_theta_min      4.72
_cell_volume                     695.59(5)
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14036
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.876
_diffrn_reflns_theta_min         4.717
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.8675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+0.6584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                976
_reflns_number_total             1233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01301_si_002.cif
_cod_data_source_block           martin137_100K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516530
_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   0.867
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-4
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_disorder_assembly
_atom_site_disorder_group
C1 C 0.2928(2) 1.4897(5) 1.11323(14) 0.0267(5) Uani 1 1 d . . A 1
H1 H 0.3468 1.6282 1.1531 0.032 Uiso 1 1 calc R U A 1
C2 C 0.3452(2) 1.3662(5) 1.05062(14) 0.0267(5) Uani 1 1 d . . A 1
H2 H 0.4359 1.4182 1.0483 0.032 Uiso 1 1 calc R U A 1
C3 C 0.3184(2) 1.0359(5) 0.92039(14) 0.0277(5) Uani 1 1 d . . A 1
H3 H 0.4070 1.0914 0.9151 0.033 Uiso 1 1 calc R U A 1
C4 C 0.2419(2) 0.8375(5) 0.86247(14) 0.0269(5) Uani 1 1 d . . A 1
H4 H 0.2788 0.7560 0.8181 0.032 Uiso 1 1 calc R U A 1
C5 C 0.0264(2) 0.5424(5) 0.80817(14) 0.0266(5) Uani 1 1 d . . A 1
H5 H 0.0615 0.4580 0.7634 0.032 Uiso 1 1 calc R U A 1
C6 C -0.1012(2) 0.4623(5) 0.81472(14) 0.0264(5) Uani 1 1 d . . A 1
H6 H -0.1531 0.3214 0.7748 0.032 Uiso 1 1 calc R U A 1
C7 C 0.2681(2) 1.1615(5) 0.98861(14) 0.0238(5) Uani 1 1 d . . A 1
C8 C 0.1081(2) 0.7501(4) 0.86720(13) 0.0240(5) Uani 1 1 d . . A 1
C9 C -0.1580(2) 0.5852(4) 0.88001(13) 0.0241(5) Uani 1 1 d . . A 1
C10 C 0.1345(2) 1.0809(4) 0.99398(13) 0.0218(5) Uani 1 1 d . . A 1
C11 C 0.0545(2) 0.8746(4) 0.93340(13) 0.0216(5) Uani 1 1 d . . A 1
C12 C -0.07963(19) 0.7928(4) 0.93967(13) 0.0211(5) Uani 1 1 d . . A 1
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
C2 C1 C9 121.0(2) . 3_577
C2 C1 H1 119.5 . .
C9 C1 H1 119.5 3_577 .
C1 C2 C7 121.74(19) . .
C1 C2 H2 119.1 . .
C7 C2 H2 119.1 . .
C4 C3 C7 121.34(19) . .
C4 C3 H3 119.3 . .
C7 C3 H3 119.3 . .
C3 C4 C8 121.3(2) . .
C3 C4 H4 119.3 . .
C8 C4 H4 119.3 . .
C6 C5 C8 121.1(2) . .
C6 C5 H5 119.4 . .
C8 C5 H5 119.4 . .
C5 C6 C9 121.2(2) . .
C5 C6 H6 119.4 . .
C9 C6 H6 119.4 . .
C10 C7 C2 118.63(19) . .
C10 C7 C3 118.42(19) . .
C2 C7 C3 122.95(18) . .
C11 C8 C5 118.86(18) . .
C11 C8 C4 118.55(19) . .
C5 C8 C4 122.58(19) . .
C12 C9 C6 119.05(19) . .
C12 C9 C1 118.63(19) . 3_577
C6 C9 C1 122.3(2) . 3_577
C7 C10 C11 120.24(19) . .
C7 C10 C12 119.90(19) . 3_577
C11 C10 C12 119.86(18) . 3_577
C8 C11 C10 120.10(18) . .
C8 C11 C12 119.98(19) . .
C10 C11 C12 119.93(18) . .
C9 C12 C11 119.72(19) . .
C9 C12 C10 120.07(18) . 3_577
C11 C12 C10 120.21(19) . 3_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.358(3) .
C1 C9 1.427(3) 3_577
C1 H1 0.9500 .
C2 C7 1.418(3) .
C2 H2 0.9500 .
C3 C4 1.364(3) .
C3 C7 1.423(3) .
C3 H3 0.9500 .
C4 C8 1.422(3) .
C4 H4 0.9500 .
C5 C6 1.362(3) .
C5 C8 1.421(3) .
C5 H5 0.9500 .
C6 C9 1.419(3) .
C6 H6 0.9500 .
C7 C10 1.414(3) .
C8 C11 1.414(3) .
C9 C12 1.413(3) .
C9 C1 1.427(3) 3_577
C10 C11 1.423(3) .
C10 C12 1.427(3) 3_577
C11 C12 1.426(3) .
C12 C10 1.427(3) 3_577
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 9115
