Dipole-moment-induced supramolecular assembly of a donor-acceptor-type molecule on a metal surface and in a crystal.
Nakanishi, W.; Matsushita, Y.; Takeuchi, M.; Sagisaka, K.; Physical chemistry chemical physics : PCCP 25 (2023) 13702–13707; doi:10.1039/d2cp05982g

data_7246762
_publ_section_title
;
 Dipole-moment-induced supramolecular assembly of a donor-acceptor-type
 molecule on a metal surface and in a crystal.
;
_journal_issue                   19
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13702
_journal_page_last               13707
_journal_paper_doi               10.1039/d2cp05982g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C17 H16 N2'
_chemical_formula_weight         248.32
_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
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-11-01 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                79.118(2)
_cell_angle_beta                 80.982(2)
_cell_angle_gamma                89.642(2)
_cell_formula_units_Z            8
_cell_length_a                   10.2581(9)
_cell_length_b                   10.4004(9)
_cell_length_c                   26.808(2)
_cell_measurement_reflns_used    6756
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.27
_cell_volume                     2773.1(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.612
_diffrn_measured_fraction_theta_max 0.665
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.612
_diffrn_reflns_Laue_measured_fraction_max 0.665
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16849
_diffrn_reflns_point_group_measured_fraction_full 0.612
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.744
_diffrn_reflns_theta_min         0.783
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.0652
_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^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4445
_reflns_number_total             10527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cp05982g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7246762.cif.'
_cod_database_code               7246762
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              92602