#------------------------------------------------------------------------------
#$Date: 2020-11-06 15:20:04 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/10/7241042.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_7241042
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            'C41 H32 O2'
_chemical_formula_weight         556.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.1260(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.5547(16)
_cell_length_b                   6.1370(2)
_cell_length_c                   17.2488(9)
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.4137
_cell_measurement_theta_min      2.3671
_cell_volume                     2917.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20229
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0646
_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)+(0.0978P)²+1.9053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                2950
_reflns_number_total             4098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp03109g1.cif
_cod_data_source_block           fichou2m
_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               7241042
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.13993(6) 0.5237(3) 0.47933(10) 0.0216(3) Uani d . . . 1 . .
H H1 0.164035 0.481916 0.537248 0.026 Uiso calc U . R 1 . .
C C2 0.10013(6) 0.3891(3) 0.43129(11) 0.0260(4) Uani d . . . 1 . .
H H2 0.097161 0.2563 0.456537 0.031 Uiso calc U . R 1 . .
C C3 0.06493(6) 0.4478(3) 0.34709(11) 0.0294(4) Uani d . . . 1 . .
H H3 0.037953 0.354766 0.314196 0.035 Uiso calc U . R 1 . .
C C4 0.06892(6) 0.6427(3) 0.31045(11) 0.0309(4) Uani d . . . 1 . .
H H4 0.044582 0.683302 0.252563 0.037 Uiso calc U . R 1 . .
C C5 0.10841(6) 0.7785(3) 0.35821(11) 0.0250(4) Uani d . . . 1 . .
H H5 0.110732 0.912511 0.332951 0.03 Uiso calc U . R 1 . .
C C6 0.14485(5) 0.7200(2) 0.44325(10) 0.0179(3) Uani d . . . 1 . .
C C7 0.18862(5) 0.8539(2) 0.49176(9) 0.0163(3) Uani d . . . 1 . .
C C8 0.19834(5) 1.0436(2) 0.46441(10) 0.0176(3) Uani d . . . 1 . .
H H8 0.174373 1.105708 0.410232 0.021 Uiso calc U . R 1 . .
C C9 0.24403(5) 1.1557(2) 0.51474(9) 0.0164(3) Uani d . . . 1 . .
C C10 0.27639(5) 1.0506(2) 0.59780(9) 0.0173(3) Uani d . . . 1 . .
H H10 0.306739 1.117008 0.635942 0.021 Uiso calc U . R 1 . .
C C11 0.26504(5) 0.8621(2) 0.62297(9) 0.0163(3) Uani d . . . 1 . .
C C12 0.29591(5) 0.7382(2) 0.70387(10) 0.0170(3) Uani d . . . 1 . .
C C13 0.28236(6) 0.5288(2) 0.71552(10) 0.0196(3) Uani d . . . 1 . .
H H13 0.252772 0.467833 0.671073 0.024 Uiso calc U . R 1 . .
C C14 0.31175(6) 0.4088(3) 0.79152(11) 0.0227(3) Uani d . . . 1 . .
H H14 0.302044 0.267108 0.798682 0.027 Uiso calc U . R 1 . .
C C15 0.35502(6) 0.4950(3) 0.85666(11) 0.0259(4) Uani d . . . 1 . .
H H15 0.374931 0.413294 0.908687 0.031 Uiso calc U . R 1 . .
C C16 0.36919(6) 0.7016(3) 0.84555(11) 0.0267(4) Uani d . . . 1 . .
H H16 0.399107 0.760326 0.889818 0.032 Uiso calc U . R 1 . .
C C17 0.34008(6) 0.8226(3) 0.77054(10) 0.0223(3) Uani d . . . 1 . .
H H17 0.35006 0.964302 0.764027 0.027 Uiso calc U . R 1 . .
C C18 0.45991(19) 0.1956(9) -0.1033(4) 0.0533(14) Uani d U P . 0.5 A -1
H H18A 0.485075 0.096276 -0.099873 0.08 Uiso calc U P R 0.5 A -1
H H18B 0.441743 0.254918 -0.163495 0.08 Uiso calc U P R 0.5 A -1
H H18C 0.437731 0.116087 -0.088792 0.08 Uiso calc U P R 0.5 A -1
C C19 0.48338(11) 0.3805(4) -0.03778(19) 0.0338(8) Uani d U P G 0.5 A -1
C C20 0.48198(10) 0.3794(4) 0.0415(2) 0.0324(11) Uani d U P G 0.5 A -1
H H20 0.466521 0.263086 0.054415 0.039 Uiso calc U P R 0.5 A -1
C C21 0.50320(11) 0.5485(5) 0.10197(17) 0.0442(10) Uani d U P G 0.5 A -1
H H21 0.502239 0.547681 0.156169 0.053 Uiso calc U P R 0.5 A -1
C C22 0.52581(11) 0.7186(4) 0.0831(2) 0.0520(14) Uani d U P G 0.5 A -1
H H22 0.540313 0.834185 0.124412 0.062 Uiso calc U P R 0.5 A -1
C C23 0.52721(10) 0.7198(4) 0.0038(3) 0.0499(12) Uani d U P G 0.5 A -1
H H23 0.542669 0.836096 -0.009097 0.06 Uiso calc U P R 0.5 A -1
C C24 0.50599(11) 0.5507(5) -0.05665(19) 0.0382(12) Uani d U P G 0.5 A -1
H H24 0.506951 0.551502 -0.110852 0.046 Uiso calc U P R 0.5 A -1
O O1 0.22151(4) 0.75749(16) 0.57059(7) 0.0183(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 0.0033 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'
O O 0.0106 0.0060 '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 C6 . . 120.66(14) ?
C2 C1 H1 . . 119.7 ?
C6 C1 H1 . . 119.7 ?
C3 C2 C1 . . 120.22(16) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
C2 C3 C4 . . 120.00(15) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C3 C4 C5 . . 120.13(15) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.65(15) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C1 C6 C5 . . 118.34(14) ?
C1 C6 C7 . . 120.37(13) ?
C5 C6 C7 . . 121.20(14) ?
C8 C7 O1 . . 121.74(13) ?
C8 C7 C6 . . 126.55(13) ?
O1 C7 C6 . . 111.65(12) ?
C7 C8 C9 . . 122.15(13) ?
C7 C8 H8 . . 118.9 ?
C9 C8 H8 . . 118.9 ?
C9 C9 C10 7_576 . 123.28(17) ?
C9 C9 C8 7_576 . 123.12(16) ?
C10 C9 C8 . . 113.59(12) ?
C11 C10 C9 . . 122.26(13) ?
C11 C10 H10 . . 118.9 ?
C9 C10 H10 . . 118.9 ?
C10 C11 O1 . . 121.69(13) ?
C10 C11 C12 . . 126.55(13) ?
O1 C11 C12 . . 111.72(12) ?
C13 C12 C17 . . 118.15(13) ?
C13 C12 C11 . . 120.32(13) ?
C17 C12 C11 . . 121.52(13) ?
C14 C13 C12 . . 120.72(14) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
C15 C14 C13 . . 120.32(15) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C14 C15 C16 . . 119.59(14) ?
C14 C15 H15 . . 120.2 ?
C16 C15 H15 . . 120.2 ?
C17 C16 C15 . . 120.51(15) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C12 . . 120.70(15) ?
C16 C17 H17 . . 119.6 ?
C12 C17 H17 . . 119.6 ?
C19 C18 H18A . . 109.5 ?
C19 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C19 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C20 C19 C24 . . 120.0 ?
C20 C19 C18 . . 119.4(4) ?
C24 C19 C18 . . 120.6(4) ?
C21 C20 C19 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C20 C21 C22 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C21 C22 C23 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C24 C23 C22 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C19 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C19 C24 H24 . . 120.0 ?
C7 O1 C11 . . 118.49(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 . 1.390(2) ?
C1 C6 . 1.399(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.379(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.387(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.388(2) ?
C4 H4 . 0.95 ?
C5 C6 . 1.400(2) ?
C5 H5 . 0.95 ?
C6 C7 . 1.469(2) ?
C7 C8 . 1.346(2) ?
C7 O1 . 1.3793(17) ?
C8 C9 . 1.445(2) ?
C8 H8 . 0.95 ?
C9 C9 7_576 1.388(3) ?
C9 C10 . 1.4448(19) ?
C10 C11 . 1.344(2) ?
C10 H10 . 0.95 ?
C11 O1 . 1.3810(17) ?
C11 C12 . 1.4665(19) ?
C12 C13 . 1.400(2) ?
C12 C17 . 1.405(2) ?
C13 C14 . 1.392(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.383(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.388(2) ?
C15 H15 . 0.95 ?
C16 C17 . 1.383(2) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 C19 . 1.516(6) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 C20 . 1.39 ?
C19 C24 . 1.39 ?
C20 C21 . 1.39 ?
C20 H20 . 0.95 ?
C21 C22 . 1.39 ?
C21 H21 . 0.95 ?
C22 C23 . 1.39 ?
C22 H22 . 0.95 ?
C23 C24 . 1.39 ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
