Complexation of Triptycene-Based Macrotricyclic Host toward (9-Anthracylmethyl)benzylammonium Salt: A Ba2+ Selective Fluorescence Probe
Jian-Min Zhao; Qian-Shou Zong; Chuan-Feng Chen; Journal of Organic Chemistry 75 (2010) 5092–5098; doi:10.1021/jo1008355

data_4025548
_publ_section_title
;
 Complexation of Triptycene-Based Macrotricyclic Host toward
 (9-Anthracylmethyl)benzylammonium Salt: A Ba2+ Selective Fluorescence
 Probe
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5092
_journal_page_last               5098
_journal_paper_doi               10.1021/jo1008355
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety
'C76 H92 O20, 2(C14 H16 N), 2(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C112 H136 F12 N6 O20 P2'
_chemical_formula_weight         2176.21
_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                75.379(7)
_cell_angle_beta                 77.397(7)
_cell_angle_gamma                68.116(6)
_cell_formula_units_Z            1
_cell_length_a                   11.6580(11)
_cell_length_b                   14.2365(14)
_cell_length_c                   18.3424(19)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.12
_cell_volume                     2707.2(5)
_computing_cell_refinement       'Rapid Auto Ver 2.30(Rigaku 1998)'
_computing_data_collection       'Rapid Auto Ver 2.30(Rigaku 1998)'
_computing_data_reduction        'Rapid Auto Ver 2.30(Rigaku 1998)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30681
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.8033
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS by T.Higashi Jun 3, 2003'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0042(3)
_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   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         9076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+0.9657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                5574
_reflns_number_total             9076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo1008355_si_003.cif
_cod_data_source_block           sx2852
_cod_database_code               4025548