Calix[4]azacrown and 4-aminophthalimide-appended calix[4]azacrown: synthesis, structure, complexation and fluorescence signaling behaviour.
Banthia, Sandip; Samanta, Anunay; Organic & biomolecular chemistry 3 (2005) 1428–1434; doi:10.1039/b500912j

data_7150146
_publ_section_title
;
 Calix[4]azacrown and 4-aminophthalimide-appended calix[4]azacrown:
 synthesis, structure, complexation and fluorescence signaling
 behaviour.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1428
_journal_page_last               1434
_journal_paper_doi               10.1039/b500912j
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C36 H37 N3 O6, C H4 O'
_chemical_formula_sum            'C37 H41 N3 O7'
_chemical_formula_weight         639.73
_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                 98.63(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.470(8)
_cell_length_b                   15.549(8)
_cell_length_c                   16.864(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      10.17
_cell_measurement_theta_min      5.41
_cell_volume                     3233(3)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 Software (Enraf nonius, 1989)'
_computing_data_reduction        'Wingx (Farrugia 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows/Platon'
_computing_publication_material  'WinGX publication routines (Farrugia, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius Mach3 four circle (CAD4)'
_diffrn_measurement_method       'Profile data from omega'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2399
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5676
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.2698
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0305P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                1765
_reflns_number_total             5676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500912j.txt
_cod_data_source_block           L
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7150146