Probing the aggregation behavior of 4-aminophthalimide and 4-(N,N-dimethyl) amino-N-methylphthalimide: a combined photophysical, crystallographic, microscopic and theoretical (DFT) study.
Majhi, Debashis; Das, Sudhir Kumar; Sahu, Prabhat Kumar; Pratik, Saied Md; Kumar, Arun; Sarkar, Moloy; Physical chemistry chemical physics : PCCP 16 (2014) 18349–; doi:10.1039/c4cp01912a

data_7217125
_publ_section_title
;
 Probing the aggregation behavior of 4-aminophthalimide and
 4-(N,N-dimethyl) amino-N-methylphthalimide: a combined photophysical,
 crystallographic, microscopic and theoretical (DFT) study.
;
_journal_issue                   34
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              18349
_journal_paper_doi               10.1039/c4cp01912a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C11 H12 N2 O2'
_chemical_formula_weight         204.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.869(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7124(4)
_cell_length_b                   8.9272(4)
_cell_length_c                   14.9003(7)
_cell_measurement_reflns_used    3982
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.67
_cell_volume                     1016.23(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17324
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0779P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1591
_reflns_number_gt                2017
_reflns_number_total             2735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp01912a2.cif
_cod_data_source_block           sudhri_1
_cod_depositor_comments          'Adding full bibliography for 7217125.cif.'
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7217125