Control of anisotropy of redox-active molecule-based film leads to non-volatile resistive switching memory
Kim, Jaejun; Ohtsu, Hiroyoshi; Den, Taizen; Deekamwong, Krittanun; Muneta, Iriya; Kawano, Masaki; Chemical Science  (2019) –; doi:10.1039/C9SC04213J

data_1552441
_publ_section_title
;
 Control of anisotropy of redox-active molecule-based film leads to
 non-volatile resistive switching memory
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04213J
_journal_year                    2019
_chemical_formula_moiety         'C22 H13 N9'
_chemical_formula_sum            'C22 H13 N9'
_chemical_formula_weight         403.41
_chemical_name_systematic        TPHAP
_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'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-01 deposited with the CCDC.    2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.083(3)
_cell_length_b                   7.0430(9)
_cell_length_c                   23.465(3)
_cell_measurement_reflns_used    3834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0890
_cell_measurement_theta_min      1.9340
_cell_volume                     3484.3(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -110.00  70.00   0.50   60.00    --  -20.00  45.00   0.00  360
  2  \w   -110.00  70.00   0.50   60.00    --  -20.00  45.00  90.00  360
  3  \w   -110.00  70.00   0.50   60.00    --  -20.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0230610000
_diffrn_orient_matrix_UB_12      -0.0700002000
_diffrn_orient_matrix_UB_13      -0.0065580000
_diffrn_orient_matrix_UB_21      -0.0063265000
_diffrn_orient_matrix_UB_22      0.0119551000
_diffrn_orient_matrix_UB_23      -0.0294762000
_diffrn_orient_matrix_UB_31      0.0236597000
_diffrn_orient_matrix_UB_32      0.0713883000
_diffrn_orient_matrix_UB_33      -0.0014652000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2583
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28788
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.254
_diffrn_reflns_theta_max         23.254
_diffrn_reflns_theta_min         1.736
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0847P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1305
_reflns_number_total             2496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04213j2.cif
_cod_data_source_block           data
_cod_database_code               1552441
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C22 H12 N19'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     23.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C21(H21), C22(H22), C24(H24), C25(H25),
 C27(H27), C28(H28), C30(H30), C31(H31), N8(H8)
;
_shelx_res_checksum              98926
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.568