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_7126492
_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 H8 N8 O8 S0'
_chemical_formula_weight         632.46
_chemical_name_common            'dCN NDI'
_chemical_name_systematic        'dicyano naphthalene diimide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_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                 104.71(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            1
_cell_length_a                   8.090(2)
_cell_length_b                   6.390(2)
_cell_length_c                   11.630(2)
_cell_measurement_temperature    77
_cell_volume                     581.5(3)
_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 0.755
_diffrn_measured_fraction_theta_max 0.735
_diffrn_measurement_device_type  Titan_Krios
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     1.000
_diffrn_reflns_av_R_equivalents  0.1843
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.755
_diffrn_reflns_Laue_measured_fraction_max 0.735
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26791
_diffrn_reflns_point_group_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.735
_diffrn_reflns_theta_full        36.870
_diffrn_reflns_theta_max         61.207
_diffrn_reflns_theta_min         3.664
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       Micro/Nanocrystals
_exptl_crystal_F_000             118
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       3.5(6)
_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   1.141
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1376
_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^)+(0.1745P)^2^+0.0515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3719
_refine_ls_wR_factor_ref         0.3919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1654
_reflns_number_total             2413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00119h2.cif
_cod_data_source_block           dCN_NDI_merged_small_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126492
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              3123