A new tetraphenylethene-based Schiff base: two crystalline polymorphs exhibiting totally different photochromic and fluorescence properties
Sun, Hao; Sun, Shan-Shan; Han, Fang-Fang; Ni, Zhong-Hai; Zhang, Ran; Li, Ming-De; Journal of Materials Chemistry C 7 (2019) 7053–; doi:10.1039/C9TC01312A

data_7237798
_publ_section_title
;
 A new tetraphenylethene-based Schiff base: two crystalline polymorphs
 exhibiting totally different photochromic and fluorescence properties
;
_journal_issue                   23
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7053
_journal_paper_doi               10.1039/C9TC01312A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C34 H27 N O2'
_chemical_formula_sum            'C34 H27 N O2'
_chemical_formula_weight         481.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-03 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.044(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0680(9)
_cell_length_b                   22.1154(12)
_cell_length_c                   6.8408(4)
_cell_measurement_reflns_used    3456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      3.60
_cell_volume                     2580.5(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26622
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.533
_diffrn_reflns_theta_min         3.583
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.7853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5020
_reflns_number_total             6547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01312a4.cif
_cod_data_source_block           exp_277
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237798
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40036