Molecular Binding Behaviors of Pyromellitic and Naphthalene Diimide Derivatives by Tetrasulfonated 1,5-Dinaphtho-(3n+8)-crown-n (n= 8, 10) in Aqueous Solution
Ling Chen; Ying-Ming Zhang; Li-Hua Wang; Yu Liu; Journal of Organic Chemistry 78 (2013) 5357–5363; doi:10.1021/jo400519z

data_4028281
_publ_section_title
;
 Molecular Binding Behaviors of Pyromellitic and Naphthalene Diimide
 Derivatives by Tetrasulfonated 1,5-Dinaphtho-(3n+8)-crown-n (n= 8, 10) in
 Aqueous Solution
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5357
_journal_page_last               5363
_journal_paper_doi               10.1021/jo400519z
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C76 H114 N8 O38.25 S4'
_chemical_formula_weight         1879.99
_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                77.835(13)
_cell_angle_beta                 76.289(13)
_cell_angle_gamma                80.419(14)
_cell_formula_units_Z            4
_cell_length_a                   18.452(5)
_cell_length_b                   21.012(5)
_cell_length_c                   23.169(5)
_cell_measurement_reflns_used    26426
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.8
_cell_volume                     8467(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_sigmaI/netI    0.1262
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            78323
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2349
_refine_ls_number_reflns         29686
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0932
_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^)+(0.1176P)^2^+4.4847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2709
_reflns_number_gt                19872
_reflns_number_total             29686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400519z_si_001.cif
_cod_data_source_block           shelx
_cod_database_code               4028281