Enhanced three-photon activity trigged by AIE behavior of a novel terpyridine-based Zn(II) complex bearing thiophene bridge
Feng, Zhihui; Li, Dandan; Zhang, Mingzhu; Shao, Tao; shen, yu; Tian, Xiaohe; Zhang, Qiong; Li, Shengli; Wu, Jieying; Tian, Yupeng; Chemical Science  (2019) –; doi:10.1039/C9SC01705D

data_1551348
_publ_section_title
;
 Enhanced three-photon activity trigged by AIE behavior of a novel
 terpyridine-based Zn(II) complex bearing thiophene bridge
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01705D
_journal_year                    2019
_chemical_formula_sum            'C46 H44 N10 O6 S2 Zn'
_chemical_formula_weight         962.40
_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   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-04-08 deposited with the CCDC.    2019-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.480(2)
_cell_angle_beta                 95.071(2)
_cell_angle_gamma                105.389(2)
_cell_formula_units_Z            2
_cell_length_a                   13.074(2)
_cell_length_b                   13.076(2)
_cell_length_c                   15.476(3)
_cell_measurement_reflns_used    17940
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.25
_cell_volume                     2491.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17940
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1688P)^2^+0.0782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6793
_reflns_number_total             8879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01705d2.cif
_cod_data_source_block           a
_cod_original_cell_volume        2491.7(7)
_cod_database_code               1551348
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.440
_shelxl_version_number           2014/6
_shelx_res_checksum              95160