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_1549452
_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            'C42 H36 N2 O4'
_chemical_formula_weight         632.73
_chemical_name_systematic        A-1F0
_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                102.1170(10)
_cell_angle_beta                 107.2990(10)
_cell_angle_gamma                102.2830(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8034(5)
_cell_length_b                   9.6631(6)
_cell_length_c                   10.5046(6)
_cell_measurement_reflns_used    8934
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      33.40
_cell_measurement_theta_min      2.85
_cell_volume                     797.12(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.399
_diffrn_reflns_theta_min         2.855
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       Prism
_exptl_crystal_F_000             334
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane with layered hexanes'
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_transmission_factor_max   0.9590
_exptl_transmission_factor_min   0.9200
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0795P)^2^+0.1506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4933
_reflns_number_total             6175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00980e2.cif
_cod_data_source_block           A-1F0_SS051016_0m_a
_cod_depositor_comments
'Adding full bibliography for 1549452--1549455.cif.'
_cod_original_cell_volume        797.11(8)
_cod_database_code               1549452
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              66789