Crystal structure and orientation of organic semiconductor thin films by microcrystal electron diffraction and grazing-incidence wide-angle X-ray scattering.
Levine, Andrew M.; Bu, Guanhong; Biswas, Sankarsan; Tsai, Esther H. R.; Braunschweig, Adam B.; Nannenga, Brent L.; Chemical communications (Cambridge, England) 56 (2020) 4204–4207; doi:10.1039/d0cc00119h

data_7126491
_publ_section_title
;
 Crystal structure and orientation of organic semiconductor thin films by
 microcrystal electron diffraction and grazing-incidence wide-angle X-ray
 scattering.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4204
_journal_page_last               4207
_journal_paper_doi               10.1039/d0cc00119h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C32 H24 N4 O4'
_chemical_formula_weight         528.57
_chemical_name_common            'dPyr PDI'
_chemical_name_systematic        'dipyrrolodine perylene diimide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2020-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   22.050(4)
_cell_length_b                   10.760(2)
_cell_length_c                   9.340(2)
_cell_measurement_temperature    77
_cell_volume                     2173.1(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      77
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  Titan_Krios
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.1844
_diffrn_reflns_av_unetI/netI     0.2247
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23427
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         56.438
_diffrn_reflns_theta_min         4.504
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       Micro/Nanocrystals
_exptl_crystal_F_000             439
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_coef       0.12(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.423
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.422
_refine_ls_R_factor_all          0.2355
_refine_ls_R_factor_gt           0.1991
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4813
_refine_ls_wR_factor_ref         0.5085
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.795
_reflns_number_gt                5207
_reflns_number_total             8728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00119h2.cif
_cod_data_source_block           dPyr_all_b
_cod_depositor_comments
;

2025-03-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C128 H96 N16 O16'
_cod_original_formula_weight         2114.27
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7126491
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              22836