Mechanical-Bond-Induced Exciplex Fluorescence in an Anthracene-Based Homo[2]catenane.
Garci, Amine; Beldjoudi, Yassine; Kodaimati, Mohamad S.; Hornick, Jessica E.; Nguyen, Minh T.; Cetin, M. Mustafa; Stern, Charlotte L.; Roy, Indranil; Weiss, Emily A.; Stoddart, J. Fraser; Journal of the American Chemical Society 142 (2020) 7956–7967; doi:10.1021/jacs.0c02128

data_4134732
_publ_section_title
;
 Mechanical-Bond-Induced Exciplex Fluorescence in an Anthracene-Based
 Homo[2]catenane.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7956
_journal_page_last               7967
_journal_paper_doi               10.1021/jacs.0c02128
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C64 H48 N4, 4(F6 P), C14 H10, 2(C2 H3 N)'
_chemical_formula_sum            'C82 H64 F24 N6 P4'
_chemical_formula_weight         1713.27
_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     dual
_audit_creation_date             2019-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-30 # Formatted by publCIF

;
_cell_angle_alpha                80.52(3)
_cell_angle_beta                 84.99(2)
_cell_angle_gamma                87.23(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2668(16)
_cell_length_b                   12.680(3)
_cell_length_c                   20.209(7)
_cell_measurement_reflns_used    578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.72
_cell_measurement_theta_min      4.451
_cell_volume                     1828.6(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_unetI/netI     0.2327
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8515
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        57.897
_diffrn_reflns_theta_max         57.897
_diffrn_reflns_theta_min         2.224
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1137 before and 0.0681 after correction. The Ratio of minimum to maximum transmission is 0.6372. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       Block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         4880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.2287
_refine_ls_R_factor_gt           0.1461
_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^)+(0.0800P)^2^+8.8900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3218
_refine_ls_wR_factor_ref         0.3735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2225
_reflns_number_total             4880
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {be8101a9-f9f7-46a8-a26f-4ea103b9abbf}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            ja0c02128_si_006.cif
_cod_data_source_block           yb065nuc1
_cod_depositor_comments
'Adding full bibliography for 4134731--4134735.cif.'
_cod_database_code               4134732
_shelx_shelxl_version_number     2018/3
_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:
 C33(H33A,H33B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C4(H4), C11(H11), C19(H19), C15(H15), C29(H29), C17(H17), C12(H12),
 C23(H23), C25(H25), C22(H22), C24(H24), C31(H31), C1(H1), C2(H2), C28(H28),
 C3(H3), C7(H7), C8(H8), C32(H32), C35(H35), C40(H40), C36(H36), C38(H38),
 C37(H37)
2.c Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C)
;
_shelx_res_checksum              3049
_shelx_hkl_checksum              40678
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;