Polymorphism-dependent aggregation induced emission of a push-pull dye and its multi-stimuli responsive behavior
Chiara Botta; Sara Benedini; Lucia Carlucci; Alessandra Forni; Daniele Marinotto; Andrea Nitti; Dario Pasini; Stefania Righetto; Elena Cariati; Journal of Materials Chemistry C 4 (2016) 2979–2989; doi:10.1039/C5TC03352G

data_7234646
_publ_section_title
;
 Polymorphism-dependent aggregation induced emission of a push-pull dye
 and its multi-stimuli responsive behavior
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2979
_journal_page_last               2989
_journal_paper_doi               10.1039/C5TC03352G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C20 H20 N4, C H2 Cl2'
_chemical_formula_sum            'C21 H22 Cl2 N4'
_chemical_formula_weight         401.33
_chemical_name_common
2-(bis(4-dimethylaminophenyl)methylene)malonitrile
_chemical_name_systematic
'1,1-Dicyano-2,2-bis(4-dimethylaminophenyl)ethylene dichloromethane solvate'
_chemical_properties_physical
'The crystals decay in few days owing to co-crystallized solvent loss'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5444(8)
_cell_length_b                   22.3085(14)
_cell_length_c                   7.5898(5)
_cell_measurement_reflns_used    4027
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      21.834
_cell_measurement_theta_min      2.483
_cell_volume                     2048.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP III ( Burnett&Johnson, 1996)'
_computing_publication_material  'SHELXL-97,PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            23624
_diffrn_reflns_theta_full        23.41
_diffrn_reflns_theta_max         23.41
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/hexane'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0512P)^2^+2.7655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                2360
_reflns_number_total             2993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-2979.cif
_cod_data_source_block           D
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7234646