#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:28:08 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225536 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515383.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_4515383
loop_
_publ_author_name
'Xu, Haixiao'
'Zhou, Yecheng'
'Zhang, Jing'
'Jin, Jianqun'
'Liu, Guangfeng'
'Li, Yongxin'
'Ganguly, Rakesh'
'Huang, Li'
'Xu, Wei'
'Zhu, Daoben'
'Huang, Wei'
'Zhang, Qichun'
_publ_section_title
;
 Polymer-Assisted Single Crystal Engineering of Organic Semiconductors To
 Alter Electron Transport.
;
_journal_issue                   14
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              11837
_journal_page_last               11842
_journal_paper_doi               10.1021/acsami.8b01731
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C26 H14 N2 O4'
_chemical_formula_weight         418.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5676(6)
_cell_length_b                   7.0454(4)
_cell_length_c                   30.713(2)
_cell_measurement_reflns_used    4223
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.5278
_cell_measurement_theta_min      2.6527
_cell_volume                     1853.9(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0757
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            16147
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.72
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0638
_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)+(0.0705P)²+1.0090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                2478
_reflns_number_total             3363
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b01731_si_001.cif
_cod_data_source_block           zqc44m
_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/current/ACS/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4515383
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_posn
_atom_site_occupancy
C C1 0.56800(18) 0.9128(2) 0.65945(5) 0.0192(3) Uani d . . 1
H H1 0.6549 0.9347 0.6409 0.023 Uiso calc U R 1
C C2 0.5625(2) 0.9939(3) 0.70064(5) 0.0220(3) Uani d . . 1
H H2 0.6447 1.0745 0.7101 0.026 Uiso calc U R 1
C C3 0.4367(2) 0.9570(2) 0.72797(5) 0.0212(3) Uani d . . 1
H H3 0.4342 1.0093 0.7565 0.025 Uiso calc U R 1
C C4 0.31464(19) 0.8437(2) 0.71352(5) 0.0198(3) Uani d . . 1
H H4 0.2284 0.8196 0.7322 0.024 Uiso calc U R 1
C C5 0.31752(18) 0.7648(2) 0.67191(5) 0.0173(3) Uani d . . 1
H H5 0.2334 0.6889 0.6618 0.021 Uiso calc U R 1
C C6 0.44558(17) 0.7998(2) 0.64575(5) 0.0147(3) Uani d . . 1
C C7 0.39622(17) 0.8102(2) 0.56760(5) 0.0139(3) Uani d . . 1
C C8 0.41898(16) 0.7220(2) 0.52417(5) 0.0132(3) Uani d . . 1
C C9 0.37405(17) 0.8185(2) 0.48707(5) 0.0147(3) Uani d . . 1
H H9 0.3278 0.9406 0.4895 0.018 Uiso calc U R 1
C C10 0.48886(16) 0.5411(2) 0.52079(4) 0.0123(3) Uani d . . 1
C C11 0.53674(17) 0.4399(2) 0.55821(5) 0.0136(3) Uani d . . 1
C C12 0.60353(18) 0.2632(2) 0.55427(5) 0.0152(3) Uani d . . 1
H H12 0.6347 0.1958 0.5796 0.018 Uiso calc U R 1
C C13 0.51737(17) 0.5262(2) 0.60200(5) 0.0146(3) Uani d . . 1
N N1 0.45563(15) 0.71037(18) 0.60325(4) 0.0139(3) Uani d . . 1
O O1 0.33343(14) 0.96368(16) 0.57236(4) 0.0189(3) Uani d . . 1
O O2 0.55731(14) 0.44606(17) 0.63515(4) 0.0205(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'
N N 0.0061 0.0033 '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
C6 C1 C2 . . 119.24(15)
C6 C1 H1 . . 120.4
C2 C1 H1 . . 120.4
C1 C2 C3 . . 119.93(16)
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C4 C3 C2 . . 119.89(15)
C4 C3 H3 . . 120.1
C2 C3 H3 . . 120.1
C3 C4 C5 . . 120.59(15)
C3 C4 H4 . . 119.7
C5 C4 H4 . . 119.7
C6 C5 C4 . . 118.44(15)
C6 C5 H5 . . 120.8
C4 C5 H5 . . 120.8
C5 C6 C1 . . 121.87(14)
C5 C6 N1 . . 119.51(14)
C1 C6 N1 . . 118.58(13)
O1 C7 N1 . . 120.96(13)
O1 C7 C8 . . 122.54(13)
N1 C7 C8 . . 116.46(13)
C9 C8 C10 . . 120.12(13)
C9 C8 C7 . . 119.89(13)
C10 C8 C7 . . 119.97(13)
C8 C9 C12 . 5_666 120.31(14)
C8 C9 H9 . . 119.8
C12 C9 H9 5_666 . 119.8
C8 C10 C11 . . 121.24(13)
C8 C10 C10 . 5_666 119.55(16)
C11 C10 C10 . 5_666 119.21(17)
C12 C11 C10 . . 120.38(14)
C12 C11 C13 . . 119.77(13)
C10 C11 C13 . . 119.84(13)
C11 C12 C9 . 5_666 120.43(13)
C11 C12 H12 . . 119.8
C9 C12 H12 5_666 . 119.8
O2 C13 N1 . . 120.93(14)
O2 C13 C11 . . 122.54(14)
N1 C13 C11 . . 116.48(12)
C7 N1 C13 . . 125.58(12)
C7 N1 C6 . . 117.68(12)
C13 N1 C6 . . 116.66(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.383(2)
C1 C2 . 1.389(2)
C1 H1 . 0.95
C2 C3 . 1.391(3)
C2 H2 . 0.95
C3 C4 . 1.389(2)
C3 H3 . 0.95
C4 C5 . 1.394(2)
C4 H4 . 0.95
C5 C6 . 1.382(2)
C5 H5 . 0.95
C6 N1 . 1.4518(19)
C7 O1 . 1.2165(18)
C7 N1 . 1.3974(19)
C7 C8 . 1.485(2)
C8 C9 . 1.3816(19)
C8 C10 . 1.412(2)
C9 C12 5_666 1.407(2)
C9 H9 . 0.95
C10 C11 . 1.4135(19)
C10 C10 5_666 1.415(3)
C11 C12 . 1.376(2)
C11 C13 . 1.485(2)
C12 C9 5_666 1.407(2)
C12 H12 . 0.95
C13 O2 . 1.2133(18)
C13 N1 . 1.4019(19)
