Exciton coupling in molecular salts of 2-(1,8-naphthalimido)ethanoic acid and cyclic amines: modulation of the solid-state luminescence
d'Agostino, Simone; Grepioni, Fabrizia; Braga, Dario; Moreschi, Daniele; Fattori, Valeria; Delchiaro, Francesca; Di Motta, Simone; Negri, Fabrizia; CrystEngComm 15 (2013) 10470–; doi:10.1039/c3ce41651h

data_7211441
_publ_section_title
;
 Exciton coupling in molecular salts of 2-(1,8-naphthalimido)ethanoic acid
 and cyclic amines: modulation of the solid-state luminescence
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10470
_journal_paper_doi               10.1039/c3ce41651h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C32 H36 N4 O12'
_chemical_formula_weight         668.64
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.002(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0482(16)
_cell_length_b                   6.7332(6)
_cell_length_c                   14.5030(19)
_cell_measurement_reflns_used    819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3590
_cell_measurement_theta_min      2.7150
_cell_volume                     1543.3(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details
;
  1 omega  -17.00   20.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5173  -99.0000  150.0000 37

  2 omega   20.00   91.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017   38.0000 -120.0000 71

  3 omega  -52.00   61.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017  -19.0000   60.0000 113

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0032(12)
_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   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                1441
_reflns_number_total             3518
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41651h.txt
_cod_data_source_block           nmigly2a1piperazina_3_r2
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7211441