Stimuli responsive aggregation-induced emission of bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)thiophene single crystals
Kazantsev, Maxim S.; Sonina, Alina A.; Koskin, Igor P.; Sherin, Peter S.; Rybalova, Tatyana V.; Benassi, Enrico; Mostovich, Evgeny A.; Materials Chemistry Frontiers 3 (2019) 1545–; doi:10.1039/C9QM00198K

data_1554658
_publ_section_title
;
 Stimuli responsive aggregation-induced emission of
 bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)thiophene single crystals
;
_journal_issue                   8
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1545
_journal_paper_doi               10.1039/C9QM00198K
_journal_volume                  3
_journal_year                    2019
_chemical_formula_moiety         'C44 H28 S'
_chemical_formula_sum            'C44 H28 S'
_chemical_formula_weight         588.72
_chemical_name_systematic
; 
 '2,5-bis(4-((9H-fluoren-9-ylidene)methyl)phenyl)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-24 deposited with the CCDC.	2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.6610(10)
_cell_angle_beta                 100.0970(10)
_cell_angle_gamma                92.1780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7394(3)
_cell_length_b                   9.8279(3)
_cell_length_c                   16.0542(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.28
_cell_volume                     1499.99(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.102
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.046
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.668
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.3727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4021
_reflns_number_total             5296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00198k2.cif
_cod_data_source_block           form_I
_cod_original_cell_volume        1499.98(8)
_cod_database_code               1554658
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              5648
_shelx_hkl_checksum              799