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_7211440
_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            'C21 H25 N2 O6.5'
_chemical_formula_weight         409.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                78.083(7)
_cell_angle_beta                 79.755(7)
_cell_angle_gamma                81.159(7)
_cell_formula_units_Z            4
_cell_length_a                   9.2171(8)
_cell_length_b                   13.7702(10)
_cell_length_c                   16.1954(14)
_cell_measurement_reflns_used    1847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2218
_cell_measurement_theta_min      2.7555
_cell_volume                     1964.5(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 0.997
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details
;
  1 omega  -17.00   14.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4392  -99.0000 -150.0000 31

  2 omega  -18.00   12.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.4392  -99.0000   60.0000 30

  3 omega    3.00   88.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017   57.0000  -30.0000 85

  4 omega   46.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017  179.0000  120.0000 49

  5 omega   -6.00   84.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017   38.0000 -120.0000 90

  6 omega  -53.00   45.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0017  -38.0000   60.0000 98

;
_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  0.0879
_diffrn_reflns_av_sigmaI/netI    0.3287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15331
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69062
_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    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0013(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   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.3463
_refine_ls_R_factor_gt           0.0984
_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^)+(0.0317P)^2^+1.5334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                2203
_reflns_number_total             8908
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce41651h.txt
_cod_data_source_block           nmigly1a1abcooh_propanolo_raccolta_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211440