Piezofluorochromic properties and mechanism of an aggregation-induced emission enhancement compound containing N-hexyl-phenothiazine and anthracene moieties.
Zhang, Xiqi; Chi, Zhenguo; Zhang, Jianyong; Li, Haiyin; Xu, Bingjia; Li, Xiaofang; Liu, Siwei; Zhang, Yi; Xu, Jiarui; The journal of physical chemistry. B 115 (2011) 7606–7611; doi:10.1021/jp202112e

data_1501707
_publ_section_title
;
 Piezofluorochromic properties and mechanism of an aggregation-induced
 emission enhancement compound containing N-hexyl-phenothiazine and
 anthracene moieties.
;
_journal_issue                   23
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              7606
_journal_page_last               7611
_journal_paper_doi               10.1021/jp202112e
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C54 H52 N2 S2'
_chemical_formula_weight         793.10
_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
_cell_angle_alpha                111.793(3)
_cell_angle_beta                 91.700(3)
_cell_angle_gamma                92.295(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7587(10)
_cell_length_b                   17.681(3)
_cell_length_c                   21.772(4)
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2054.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17985
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4954
_reflns_number_total             8776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp202112e_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501707