Enhancing the Thermal Stability of Organic Field-Effect Transistors by Electrostatically Interlocked 2D Molecular Packing
Fan, Zhi-Ping; Li, Xiang-Yang; Purdum, Geoffrey E.; Hu, Chen-Xia; Fei, Xian; Shi, Zi-Fa; Sun, Chun-Lin; Shao, Xiangfeng; Loo, Yueh-Lin; Zhang, Hao-Li; Chemistry of Materials 30 (2018) 3638–; doi:10.1021/acs.chemmater.8b01579

data_4003364
_publ_section_title
;
 Enhancing the Thermal Stability of Organic Field-Effect Transistors by
 Electrostatically Interlocked 2D Molecular Packing
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3638
_journal_paper_doi               10.1021/acs.chemmater.8b01579
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'C30 H32 N2 O2'
_chemical_formula_sum            'C30 H32 N2 O2'
_chemical_formula_weight         452.58
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_cell_angle_alpha                80.48(4)
_cell_angle_beta                 73.28(3)
_cell_angle_gamma                83.45(3)
_cell_formula_units_Z            1
_cell_length_a                   7.500(3)
_cell_length_b                   8.528(4)
_cell_length_c                   10.009(4)
_cell_measurement_reflns_used    296
_cell_measurement_temperature    293.18(10)
_cell_measurement_theta_max      20.2490
_cell_measurement_theta_min      3.8660
_cell_volume                     603.2(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.18(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   -1.00   89.00   2.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   57.0000  -60.0000 45

  2 omega   -5.00   81.00   2.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   77.0000 -180.0000 43

  3 omega   -9.00   87.00   2.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   77.0000   60.0000 48

  4 omega   37.00   63.00   2.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -99.0000  -60.0000 13

  5 omega  -48.00  -18.00   2.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000  150.0000 15

  6 omega  -86.00  -58.00   2.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -77.0000   30.0000 14
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0811070000
_diffrn_orient_matrix_UB_12      -0.0435182000
_diffrn_orient_matrix_UB_13      0.0130752000
_diffrn_orient_matrix_UB_21      -0.0556808000
_diffrn_orient_matrix_UB_22      -0.0409448000
_diffrn_orient_matrix_UB_23      0.0630293000
_diffrn_orient_matrix_UB_31      -0.0110384000
_diffrn_orient_matrix_UB_32      -0.0598132000
_diffrn_orient_matrix_UB_33      -0.0379482000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.1887
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3876
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.2368
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2780
_reflns_number_gt                776
_reflns_number_total             2379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b01579_si_002.cif
_cod_data_source_block           alpha-BMA-IFD
_cod_original_cell_volume        603.1(4)
_cod_database_code               4003364
_chemical_oxdiff_formula         'C17 H15 N3 S2'
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_olex2_date_sample_data_collection 2015-05-25
_olex2_submission_special_instructions 'No special instructions were received'