Recognition of Polycyclic Aromatic Hydrocarbons and Their Derivatives by the 1,3-Dinaphthalimide Conjugate of Calix[4]arene: Emission, Absorption, Crystal Structures, and Computational Studies
Anilkumar Bandela; Jugun Prakash Chinta; Vijaya Kumar Hinge; Amol G. Dikundwar; Tayur N. Guru Row; Chebrolu P. Rao; Journal of Organic Chemistry 76 (2011) 1742–1750; doi:10.1021/jo1023409

data_4026120
_publ_contact_author_address
; 
 Department of Chemistry 
 Indian Institute of Technology Bombay, 
 Powai, Mumbai 400076, 
 India
;
_publ_contact_author_email       cprao@iitb.ac.in
_publ_contact_author_fax         '(91) 22 2572 3480'
_publ_contact_author_name
; 
 'Prof. Chebrolu P. Rao'
;
_publ_contact_author_phone       '(91) 22 2576 7162'
_publ_section_title
;
 Recognition of Polycyclic Aromatic Hydrocarbons and Their Derivatives by
 the 1,3-Dinaphthalimide Conjugate of Calix[4]arene: Emission, Absorption,
 Crystal Structures, and Computational Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1742
_journal_page_last               1750
_journal_paper_doi               10.1021/jo1023409
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C36.5 H37 Cl1.5 N O4'
_chemical_formula_weight         606.85
_chemical_name_systematic
;
 ?
;
_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                 105.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.081(4)
_cell_length_b                   25.463(7)
_cell_length_c                   17.392(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6872(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-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  0.1498
_diffrn_reflns_av_sigmaI/netI    0.2185
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36451
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9724
_exptl_absorpt_correction_T_min  0.9582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         12026
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.3142
_refine_ls_R_factor_gt           0.1495
_refine_ls_shift/su_max          3.589
_refine_ls_shift/su_mean         0.185
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1721P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3077
_refine_ls_wR_factor_ref         0.3992
_reflns_number_gt                4260
_reflns_number_total             12026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1023409_si_002.cif
_cod_data_source_block           cpr070
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36.50 H37 Cl1.50 N O4'
_cod_database_code               4026120