Reversible mechanofluorochromism of aniline-terminated phenylene ethynylenes.
Sharber, Seth A.; Shih, Kuo-Chih; Mann, Arielle; Frausto, Fanny; Haas, Terry E.; Nieh, Mu-Ping; Thomas, Samuel W.; Chemical science 9 (2018) 5415–5426; doi:10.1039/c8sc00980e

data_1549455
_publ_section_title
;
 Reversible mechanofluorochromism of aniline-terminated phenylene
 ethynylenes.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              5415
_journal_page_last               5426
_journal_paper_doi               10.1039/c8sc00980e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C54 H50 F4 N10 O2'
_chemical_formula_weight         947.04
_chemical_name_systematic        A-4
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-02-28 deposited with the CCDC.
2018-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                95.161(3)
_cell_angle_beta                 103.759(3)
_cell_angle_gamma                106.881(3)
_cell_formula_units_Z            4
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_cell_length_b                   17.6527(9)
_cell_length_c                   18.8864(10)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.10
_cell_measurement_theta_min      3.88
_cell_volume                     3783.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0630
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64095
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
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_diffrn_reflns_theta_max         62.385
_diffrn_reflns_theta_min         2.445
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1984
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diffusion of hexanes into a solution of chloroform'
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.169
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_exptl_transmission_factor_min   0.8390
_refine_diff_density_max         2.446
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      3.539
_refine_ls_R_factor_all          0.3115
_refine_ls_R_factor_gt           0.2346
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5424
_refine_ls_wR_factor_ref         0.5936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6470
_reflns_number_total             11878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00980e2.cif
_cod_data_source_block           A-4_ss02_anis2
_cod_depositor_comments
'Adding full bibliography for 1549452--1549455.cif.'
_cod_database_code               1549455
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              14556