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_4134731
_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         '4(F6 P), C64 H48 N4, 2(C2 H3 N)'
_chemical_formula_sum            'C68 H54 F24 N6 P4'
_chemical_formula_weight         1535.05
_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             2017-10-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_cell_angle_alpha                80.634(4)
_cell_angle_beta                 88.346(4)
_cell_angle_gamma                76.950(4)
_cell_formula_units_Z            1
_cell_length_a                   10.3835(7)
_cell_length_b                   11.9083(8)
_cell_length_c                   13.5373(10)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.37
_cell_volume                     1608.9(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.716
_diffrn_reflns_theta_min         1.525
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.9182.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+1.1906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5860
_reflns_number_total             7472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02128_si_005.cif
_cod_data_source_block           amine_box2
_cod_depositor_comments
'Adding full bibliography for 4134731--4134735.cif.'
_cod_database_code               4134731
_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. Others
 Fixed Sof: F00D(0.5) F00W(0.5) F019(0.5) F01A(0.5) F1(0.5) F5(0.5) F6(0.5)
 F7(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C015(H01C,H01D)
3.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010),
 C012(H012), C013(H013), C014(H014), C016(H016), C017(H017), C018(H018),
 C01B(H01E), C01C(H01F)
3.c Idealised Me refined as rotating group:
 C01F(H01G,H01H,H01I)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'