Organic Micro-/Nanocrystals of SFX-Based Attractor–Repulsor Molecules with the Feature of Crystal-Induced Luminescence Enhancement
Zhang, He; Lin, Dong-Qing; Li, Bo; Liu, Hui-Fang; Wang, Sha-Sha; Wang, Yong-Xia; Sun, Ming-Li; Lin, Zong-Qiong; Yan, Yong; Yu, Meng-Na; Xie, Ling-Hai; Huang, Wei; The Journal of Physical Chemistry C 125 (2021) 6249–6259; doi:10.1021/acs.jpcc.0c09702

data_1560840
_publ_section_title
;
 Organic Micro-/Nanocrystals of SFX-Based Attractor--Repulsor Molecules
 with the Feature of Crystal-Induced Luminescence Enhancement
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              6249
_journal_page_last               6259
_journal_paper_doi               10.1021/acs.jpcc.0c09702
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C37 H25 N O'
_chemical_formula_sum            'C37 H25 N O'
_chemical_formula_weight         499.62
_chemical_name_systematic        C37H25NO
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9476(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7002(12)
_cell_length_b                   8.9890(7)
_cell_length_c                   17.8237(14)
_cell_measurement_reflns_used    8691
_cell_measurement_temperature    297
_cell_measurement_theta_max      28.1413
_cell_measurement_theta_min      2.3023
_cell_volume                     2656.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.41
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.9895
_diffrn_measured_fraction_theta_max 0.9895
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21329
_diffrn_reflns_theta_full        28.2196
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.2493
_exptl_crystal_description       cube
_exptl_crystal_F_000             1048.4384
_exptl_crystal_recrystallization_method THF
_refine_diff_density_max         0.2724
_refine_diff_density_min         -0.3153
_refine_diff_density_rms         0.0618
_refine_ls_d_res_high            0.7515
_refine_ls_d_res_low             12.9008
_refine_ls_goodness_of_fit_ref   1.0314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0314
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.8946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -22
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -14
_reflns_number_gt                4343
_reflns_number_total             6479
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jp0c09702_si_003.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 1560840--1560841.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1560840
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1aa(H1aa), C7aa(H7aa), C9aa(H9aa), C2ba(H2ba), C4ba(H4ba), C5ba(H5ba),
 C9ba(H9ba), C1ca(H1ca), C2ca(H2ca), C3ca(H3ca), C4ca(H4ca), C5ca(H5ca),
 C6ca(H6ca), C7ca(H7ca), C8ca(H8ca), C9ca(H9ca), C0da(H0da), C1da(H1da),
 C2da(H2da), C3da(H3da), C4da(H4da), C5da(H5da), C6da(H6da), C7da(H7da), C(H)
;
_olex2_submission_special_instructions 'No special instructions were received'