A TPE–benzothiazole piezochromic and acidichromic molecular switch with high solid state luminescent efficiency
Ma, Chunping; He, Jiajun; Xu, Bingjia; Xie, Gaoyi; Xie, Zongliang; Mao, Zhu; Chi, Zhenguo; RSC Advances 8 (2018) 6252–; doi:10.1039/C7RA12655G

data_7230091
_publ_section_title
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 A TPE--benzothiazole piezochromic and acidichromic molecular switch with
 high solid state luminescent efficiency
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_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              6252
_journal_paper_doi               10.1039/C7RA12655G
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C36 H24 N2 S'
_chemical_formula_sum            'C36 H24 N2 S'
_chemical_formula_weight         516.63
_chemical_melting_point          ?
_chemical_name_common            TPECNThi
_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
;
2016-10-13 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                110.494(6)
_cell_angle_beta                 96.161(5)
_cell_angle_gamma                98.769(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3022(6)
_cell_length_b                   10.3149(7)
_cell_length_c                   13.7990(8)
_cell_measurement_reflns_used    3923
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      64.6840
_cell_measurement_theta_min      4.3860
_cell_volume                     1336.90(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.9932
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7270
_diffrn_reflns_theta_full        100
_diffrn_reflns_theta_max         64.8204
_diffrn_reflns_theta_min         4.4094
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84348
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.3232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3743
_reflns_number_total             4349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra12655g2.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1336.89(14)
_cod_database_code               7230091