#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/10/7241041.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_7241041
loop_
_publ_author_name
'Courté, Marc'
'Ye, Jun'
'Jiang, Hui'
'Ganguly, Rakesh'
'Tang, Shasha'
'Kloc, Christian'
'Fichou, Denis'
_publ_section_title
;
 Tuning the π-π overlap and charge transport in single crystals of an
 organic semiconductor via solvation and polymorphism.
;
_journal_issue                   35
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19855
_journal_page_last               19863
_journal_paper_doi               10.1039/d0cp03109g
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C34 H24 O2'
_chemical_formula_weight         464.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.1911(17)
_cell_angle_beta                 108.3364(17)
_cell_angle_gamma                108.6554(17)
_cell_formula_units_Z            2
_cell_length_a                   10.3715(4)
_cell_length_b                   10.4260(3)
_cell_length_c                   12.2917(4)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      66.6605
_cell_measurement_theta_min      3.8345
_cell_volume                     1181.03(7)
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27809
_diffrn_reflns_theta_full        66.85
_diffrn_reflns_theta_max         66.85
_diffrn_reflns_theta_min         3.83
_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo Apex II'
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0452
_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)+(0.0776P)²+0.2920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3320
_reflns_number_total             4043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp03109g1.cif
_cod_data_source_block           mat206s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241040--7241044.cif.
;
_cod_database_code               7241041
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.17694(16) 0.02691(15) 1.14596(12) 0.0185(3) Uani d . . . 1 . .
C C2 0.21960(16) 0.15468(15) 1.12136(12) 0.0185(3) Uani d . . . 1 . .
H H2 0.2463 0.2295 1.1803 0.022 Uiso calc U . R 1 . .
C C3 0.22655(16) 0.18323(15) 1.00844(12) 0.0189(3) Uani d . . . 1 . .
C C4 0.18799(16) 0.06042(15) 0.92843(12) 0.0189(3) Uani d . . . 1 . .
H H4 0.1911 0.0694 0.8526 0.023 Uiso calc U . R 1 . .
C C5 0.14813(16) -0.06542(15) 0.95703(12) 0.0188(3) Uani d . . . 1 . .
C C6 0.35751(16) 0.56286(15) 1.03760(12) 0.0183(3) Uani d . . . 1 . .
C C7 0.31072(17) 0.43648(15) 1.06332(12) 0.0189(3) Uani d . . . 1 . .
H H7 0.3069 0.4268 1.1389 0.023 Uiso calc U . R 1 . .
C C8 0.26561(16) 0.31383(15) 0.98094(12) 0.0184(3) Uani d . . . 1 . .
C C9 0.27019(16) 0.34350(15) 0.86756(12) 0.0189(3) Uani d . . . 1 . .
H H9 0.2409 0.2693 0.8074 0.023 Uiso calc U . R 1 . .
C C10 0.31430(16) 0.47184(15) 0.84472(12) 0.0188(3) Uani d . . . 1 . .
C C11 0.16694(16) -0.01025(15) 1.25774(12) 0.0195(3) Uani d . . . 1 . .
C C12 0.17084(18) -0.13761(16) 1.28814(13) 0.0240(4) Uani d . . . 1 . .
H H12 0.177 -0.2021 1.2351 0.029 Uiso calc U . R 1 . .
C C13 0.16574(19) -0.16951(16) 1.39552(14) 0.0287(4) Uani d . . . 1 . .
H H13 0.1711 -0.255 1.4163 0.034 Uiso calc U . R 1 . .
C C14 0.15291(19) -0.07831(17) 1.47268(13) 0.0291(4) Uani d . . . 1 . .
H H14 0.1478 -0.1016 1.5455 0.035 Uiso calc U . R 1 . .
C C15 0.14761(19) 0.04773(17) 1.44295(13) 0.0279(4) Uani d . . . 1 . .
H H15 0.1395 0.1111 1.4958 0.033 Uiso calc U . R 1 . .
C C16 0.15414(18) 0.08086(15) 1.33647(13) 0.0234(4) Uani d . . . 1 . .
H H16 0.1499 0.1669 1.3166 0.028 Uiso calc U . R 1 . .
C C17 0.10403(16) -0.19624(15) 0.88214(12) 0.0190(3) Uani d . . . 1 . .
C C18 0.02762(18) -0.31888(15) 0.91097(13) 0.0225(3) Uani d . . . 1 . .
H H18 0.0054 -0.3178 0.9802 0.027 Uiso calc U . R 1 . .
C C19 -0.01608(19) -0.44241(16) 0.83917(14) 0.0262(4) Uani d . . . 1 . .
H H19 -0.0688 -0.5252 0.8591 0.031 Uiso calc U . R 1 . .
C C20 0.01704(19) -0.44515(16) 0.73843(14) 0.0269(4) Uani d . . . 1 . .
H H20 -0.0126 -0.5297 0.6895 0.032 Uiso calc U . R 1 . .
C C21 0.09371(18) -0.32387(16) 0.70920(13) 0.0243(4) Uani d . . . 1 . .
H H21 0.1164 -0.3256 0.6402 0.029 Uiso calc U . R 1 . .
C C22 0.13698(17) -0.20081(15) 0.78017(12) 0.0219(3) Uani d . . . 1 . .
H H22 0.1896 -0.1184 0.7597 0.026 Uiso calc U . R 1 . .
C C23 0.41280(16) 0.69247(15) 1.11721(12) 0.0189(3) Uani d . . . 1 . .
C C24 0.45379(17) 0.69465(15) 1.23786(13) 0.0219(3) Uani d . . . 1 . .
H H24 0.4442 0.6112 1.2685 0.026 Uiso calc U . R 1 . .
C C25 0.50795(18) 0.81693(16) 1.31226(13) 0.0255(4) Uani d . . . 1 . .
H H25 0.5358 0.8169 1.3937 0.031 Uiso calc U . R 1 . .
C C26 0.52207(18) 0.94009(16) 1.26896(14) 0.0259(4) Uani d . . . 1 . .
H H26 0.5585 1.024 1.3203 0.031 Uiso calc U . R 1 . .
C C27 0.48244(18) 0.93923(15) 1.14995(13) 0.0246(4) Uani d . . . 1 . .
H H27 0.4921 1.023 1.1197 0.03 Uiso calc U . R 1 . .
C C28 0.42891(17) 0.81678(15) 1.07502(13) 0.0216(3) Uani d . . . 1 . .
H H28 0.4028 0.8176 0.9938 0.026 Uiso calc U . R 1 . .
C C29 0.32892(17) 0.51041(15) 0.73454(12) 0.0190(3) Uani d . . . 1 . .
C C30 0.42355(17) 0.63897(15) 0.73076(13) 0.0211(3) Uani d . . . 1 . .
H H30 0.4756 0.7038 0.7998 0.025 Uiso calc U . R 1 . .
C C31 0.44228(19) 0.67284(16) 0.62752(13) 0.0258(4) Uani d . . . 1 . .
H H31 0.5079 0.7601 0.6264 0.031 Uiso calc U . R 1 . .
C C32 0.3655(2) 0.57973(17) 0.52544(14) 0.0293(4) Uani d . . . 1 . .
H H32 0.3791 0.6027 0.4548 0.035 Uiso calc U . R 1 . .
C C33 0.26871(19) 0.45265(16) 0.52771(13) 0.0280(4) Uani d . . . 1 . .
H H33 0.2151 0.389 0.4581 0.034 Uiso calc U . R 1 . .
C C34 0.25009(18) 0.41858(16) 0.63059(13) 0.0236(4) Uani d . . . 1 . .
H H34 0.183 0.3318 0.6309 0.028 Uiso calc U . R 1 . .
O O1 0.13884(12) -0.08686(10) 1.06556(8) 0.0208(3) Uani d . . . 1 . .
O O2 0.36051(12) 0.58515(10) 0.92793(8) 0.0203(3) Uani d . . . 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'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 O1 . . 122.08(13) ?
C2 C1 C11 . . 125.89(13) ?
O1 C1 C11 . . 112.02(12) ?
C1 C2 C3 . . 122.66(13) ?
C8 C3 C4 . . 123.98(14) ?
C8 C3 C2 . . 123.20(14) ?
C4 C3 C2 . . 112.82(13) ?
C5 C4 C3 . . 122.66(14) ?
C4 C5 O1 . . 121.99(13) ?
C4 C5 C17 . . 127.06(14) ?
O1 C5 C17 . . 110.91(12) ?
C7 C6 O2 . . 121.85(13) ?
C7 C6 C23 . . 126.58(13) ?
O2 C6 C23 . . 111.57(12) ?
C6 C7 C8 . . 122.87(14) ?
C3 C8 C7 . . 123.53(14) ?
C3 C8 C9 . . 123.70(14) ?
C7 C8 C9 . . 112.75(13) ?
C10 C9 C8 . . 122.36(13) ?
C9 C10 O2 . . 122.33(13) ?
C9 C10 C29 . . 125.66(13) ?
O2 C10 C29 . . 111.90(12) ?
C16 C11 C12 . . 118.53(14) ?
C16 C11 C1 . . 120.65(13) ?
C12 C11 C1 . . 120.83(13) ?
C13 C12 C11 . . 120.12(14) ?
C14 C13 C12 . . 120.73(15) ?
C13 C14 C15 . . 119.59(15) ?
C16 C15 C14 . . 120.01(15) ?
C15 C16 C11 . . 121.00(14) ?
C18 C17 C22 . . 118.60(14) ?
C18 C17 C5 . . 120.54(13) ?
C22 C17 C5 . . 120.86(14) ?
C19 C18 C17 . . 120.53(14) ?
C20 C19 C18 . . 120.16(15) ?
C19 C20 C21 . . 119.81(14) ?
C22 C21 C20 . . 120.21(14) ?
C21 C22 C17 . . 120.69(15) ?
C28 C23 C24 . . 118.26(14) ?
C28 C23 C6 . . 120.81(13) ?
C24 C23 C6 . . 120.91(13) ?
C25 C24 C23 . . 120.64(14) ?
C24 C25 C26 . . 120.51(14) ?
C27 C26 C25 . . 119.35(14) ?
C28 C27 C26 . . 120.31(14) ?
C27 C28 C23 . . 120.93(14) ?
C30 C29 C34 . . 118.29(14) ?
C30 C29 C10 . . 120.81(13) ?
C34 C29 C10 . . 120.90(14) ?
C31 C30 C29 . . 120.72(14) ?
C30 C31 C32 . . 120.36(16) ?
C33 C32 C31 . . 119.41(14) ?
C34 C33 C32 . . 120.32(15) ?
C33 C34 C29 . . 120.87(15) ?
C1 O1 C5 . . 117.73(11) ?
C10 O2 C6 . . 117.78(11) ?
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 C2 . 1.342(2) ?
C1 O1 . 1.3801(17) ?
C1 C11 . 1.467(2) ?
C2 C3 . 1.449(2) ?
C3 C8 . 1.379(2) ?
C3 C4 . 1.447(2) ?
C4 C5 . 1.340(2) ?
C5 O1 . 1.3889(17) ?
C5 C17 . 1.469(2) ?
C6 C7 . 1.338(2) ?
C6 O2 . 1.3849(17) ?
C6 C23 . 1.471(2) ?
C7 C8 . 1.449(2) ?
C8 C9 . 1.451(2) ?
C9 C10 . 1.340(2) ?
C10 O2 . 1.3814(17) ?
C10 C29 . 1.466(2) ?
C11 C16 . 1.396(2) ?
C11 C12 . 1.403(2) ?
C12 C13 . 1.386(2) ?
C13 C14 . 1.383(2) ?
C14 C15 . 1.390(2) ?
C15 C16 . 1.383(2) ?
C17 C18 . 1.397(2) ?
C17 C22 . 1.402(2) ?
C18 C19 . 1.390(2) ?
C19 C20 . 1.387(2) ?
C20 C21 . 1.390(2) ?
C21 C22 . 1.381(2) ?
C23 C28 . 1.394(2) ?
C23 C24 . 1.405(2) ?
C24 C25 . 1.381(2) ?
C25 C26 . 1.391(2) ?
C26 C27 . 1.388(2) ?
C27 C28 . 1.386(2) ?
C29 C30 . 1.398(2) ?
C29 C34 . 1.402(2) ?
C30 C31 . 1.385(2) ?
C31 C32 . 1.391(2) ?
C32 C33 . 1.391(2) ?
C33 C34 . 1.381(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 142609
