Tunable mechanochromic luminescence of 2-alkyl-4-(pyren-1-yl)thiophenes: Controlling the self-recovering properties and the range of chromism
Ikeya, Minako; Katada, Genki; Ito, Suguru; Chemical Communications  (2019) –; doi:10.1039/C9CC06406K

data_7124150
_publ_section_title
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 Tunable mechanochromic luminescence of 2-alkyl-4-(pyren-1-yl)thiophenes:
 Controlling the self-recovering properties and the range of chromism
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06406K
_journal_year                    2019
_chemical_formula_moiety         'C25 H22 S'
_chemical_formula_sum            'C25 H22 S'
_chemical_formula_weight         354.51
_chemical_melting_point          327.1(10)
_chemical_name_systematic        2-Pentyl-4-(pyren-1-yl)thiophene
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-08-15 deposited with the CCDC.    2019-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.6123(14)
_cell_angle_beta                 106.3533(14)
_cell_angle_gamma                99.6734(13)
_cell_formula_units_Z            2
_cell_length_a                   8.77664(13)
_cell_length_b                   9.33669(16)
_cell_length_c                   12.0593(2)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    223
_cell_measurement_theta_max      72.81
_cell_measurement_theta_min      4.81
_cell_volume                     928.36(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9050
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         4.838
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.1631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3066
_reflns_number_total             3389
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9cc06406k3.cif
_cod_data_source_block           mina221
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '326.15-328.15' was changed to
'327.1(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               7124150
_shelx_res_checksum              84214