Aggregation-induced enhanced green light emission from a simple donor-π-acceptor (D-π-A) material: a structure-property relationship study.
Gupta, Vinod Kumar; Singh, Ram Adhar; Faraday discussions 196 (2017) 131–142; doi:10.1039/c6fd00158k

data_1543896
_publ_section_title
;
 Aggregation-induced enhanced green light emission from a simple
 donor-\p-acceptor (D-\p-A) material: a structure-property relationship
 study.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              131
_journal_page_last               142
_journal_paper_doi               10.1039/c6fd00158k
_journal_volume                  196
_journal_year                    2017
_chemical_formula_moiety         CHNO
_chemical_formula_sum            'C11 H10 N2 O2'
_chemical_formula_weight         202.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-18 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.453(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9225(3)
_cell_length_b                   10.7762(9)
_cell_length_c                   23.142(2)
_cell_measurement_reflns_used    862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0183
_cell_measurement_theta_min      3.2451
_cell_volume                     976.43(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91656
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.0475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                1414
_reflns_number_total             2119
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6fd00158k2.cif
_cod_data_source_block           skv
_cod_depositor_comments
'Adding full bibliography for 1543895--1543896.cif.'
_cod_database_code               1543896