#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/33/7123333.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_7123333
loop_
_publ_author_name
'Bedi, Anjan'
'Carmieli, Raanan'
'Gidron, Ori'
_publ_section_title
;
 Radical Cations of Twisted Acenes: Chiroptical Properties and Spin
 Delocalization
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02735A
_journal_year                    2019
_chemical_formula_moiety         'C26 H18'
_chemical_formula_sum            'C26 H18'
_chemical_formula_weight         330.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.237(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.859(1)
_cell_length_b                   22.260(5)
_cell_length_c                   6.880(1)
_cell_measurement_reflns_used    4162
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      27.988
_cell_measurement_theta_min      3.267
_cell_volume                     847.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(1)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9352
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_correction_T_min  0.9636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2.05'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.334
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0241P)²+0.7953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                1956
_reflns_number_total             2010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc02735a3.cif
_cod_data_source_block           origi27m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7123333
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7570(4) 0.10061(10) 0.6026(3) 0.0294(5) Uani 1 1 d .
C2 C 0.5268(4) 0.11259(11) 0.4797(4) 0.0338(5) Uani 1 1 d .
H2 H 0.4461 0.1452 0.5110 0.041 Uiso 1 1 calc R
C3 C 0.4070(4) 0.07699(11) 0.3064(4) 0.0347(5) Uani 1 1 d .
H3 H 0.2492 0.0862 0.2263 0.042 Uiso 1 1 calc R
C4 C 0.5205(4) 0.02955(11) 0.2564(4) 0.0323(5) Uani 1 1 d .
H4 H 0.4391 0.0060 0.1430 0.039 Uiso 1 1 calc R
C5 C 0.7634(4) 0.01515(10) 0.3754(3) 0.0281(5) Uani 1 1 d .
C6 C 0.8847(4) 0.05062(10) 0.5535(3) 0.0269(5) Uani 1 1 d .
C7 C 1.1179(4) 0.03392(10) 0.6735(3) 0.0288(5) Uani 1 1 d .
H7 H 1.1972 0.0563 0.7904 0.035 Uiso 1 1 calc R
C8 C 0.8693(4) 0.13847(10) 0.7895(3) 0.0290(5) Uani 1 1 d .
C9 C 1.0726(5) 0.17362(11) 0.8126(4) 0.0362(6) Uani 1 1 d .
H9 H 1.1476 0.1723 0.7128 0.043 Uiso 1 1 calc R
C10 C 1.1646(5) 0.21036(12) 0.9817(4) 0.0425(6) Uani 1 1 d .
H10 H 1.3000 0.2338 0.9942 0.051 Uiso 1 1 calc R
C11 C 1.0568(5) 0.21263(12) 1.1334(4) 0.0433(6) Uani 1 1 d .
H11 H 1.1189 0.2376 1.2472 0.052 Uiso 1 1 calc R
C12 C 0.8567(5) 0.17750(12) 1.1135(4) 0.0419(6) Uani 1 1 d .
H12 H 0.7840 0.1784 1.2150 0.050 Uiso 1 1 calc R
C13 C 0.7637(5) 0.14091(11) 0.9433(4) 0.0360(6) Uani 1 1 d .
H13 H 0.6282 0.1175 0.9313 0.043 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 C6 119.3(2) . .
C2 C1 C8 119.2(2) . .
C6 C1 C8 121.4(2) . .
C1 C2 C3 122.0(2) . .
C1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
C4 C3 C2 120.3(2) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.8(2) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C7 C5 C4 121.4(2) 3_756 .
C7 C5 C6 119.4(2) 3_756 .
C4 C5 C6 119.1(2) . .
C7 C6 C5 118.2(2) . .
C7 C6 C1 123.4(2) . .
C5 C6 C1 118.4(2) . .
C6 C7 C5 122.4(2) . 3_756
C6 C7 H7 118.8 . .
C5 C7 H7 118.8 3_756 .
C9 C8 C13 118.0(2) . .
C9 C8 C1 122.2(2) . .
C13 C8 C1 119.7(2) . .
C10 C9 C8 120.8(2) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.6(2) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.2(2) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 C13 120.2(2) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C8 121.1(2) . .
C12 C13 H13 119.4 . .
C8 C13 H13 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.362(3) .
C1 C6 1.442(3) .
C1 C8 1.496(3) .
C2 C3 1.411(3) .
C2 H2 0.9300 .
C3 C4 1.352(3) .
C3 H3 0.9300 .
C4 C5 1.425(3) .
C4 H4 0.9300 .
C5 C7 1.394(3) 3_756
C5 C6 1.434(3) .
C6 C7 1.394(3) .
C7 C5 1.394(3) 3_756
C7 H7 0.9300 .
C8 C9 1.390(3) .
C8 C13 1.391(3) .
C9 C10 1.378(4) .
C9 H9 0.9300 .
C10 C11 1.387(4) .
C10 H10 0.9300 .
C11 C12 1.378(4) .
C11 H11 0.9300 .
C12 C13 1.383(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 18533848
