High-contrast and reversible mechanochromic luminescence of a D-π-A compound with a twisted molecular conformation
Wei, Jinbei; Liang, Baoyan; Cheng, Xiao; Zhang, Zuolun; Zhang, Hongyu; Wang, Yue; RSC Adv.  (2015) –; doi:10.1039/C5RA12050K

data_7221821
_publ_section_title
;
 High-contrast and reversible mechanochromic luminescence of a D-\p-A
 compound with a twisted molecular conformation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12050K
_journal_year                    2015
_chemical_formula_moiety         'C39 H27 N O'
_chemical_formula_sum            'C39 H27 N O'
_chemical_formula_weight         525.62
_chemical_name_systematic        TPAANPCHO
_chemical_properties_physical    Photo-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2015-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.62(3)
_cell_angle_beta                 99.49(3)
_cell_angle_gamma                108.71(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7432(15)
_cell_length_b                   9.5790(19)
_cell_length_c                   21.157(4)
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.06
_cell_volume                     1446.8(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14199
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1063P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1921
_reflns_number_gt                3489
_reflns_number_total             6524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra12050k3.cif
_cod_data_source_block           wjb1110
_cod_original_cell_volume        1446.8(5)
_cod_database_code               7221821