Calix[2]thia[4]phyrin: An Expanded Calixphyrin with Aggregation-Induced Enhanced Emission and Anion Receptor Properties
Ganesan Karthik; Pallavee Vitti Krushna; A. Srinivasan; Tavarekere K. Chandrashekar; Journal of Organic Chemistry 78 (2013) 8496–8501; doi:10.1021/jo401232a

data_4028533
_publ_section_title
;
 Calix[2]thia[4]phyrin: An Expanded Calixphyrin with Aggregation-Induced
 Enhanced Emission and Anion Receptor Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8496
_journal_page_last               8501
_journal_paper_doi               10.1021/jo401232a
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C45 H27 F5 N2 S'
_chemical_formula_weight         722.75
_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                86.203(5)
_cell_angle_beta                 72.152(5)
_cell_angle_gamma                63.842(5)
_cell_formula_units_Z            2
_cell_length_a                   11.812(5)
_cell_length_b                   12.254(5)
_cell_length_c                   16.871(5)
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.65
_cell_volume                     2079.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26629
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                4413
_reflns_number_total             7676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401232a_si_002.cif
_cod_data_source_block           platon-sr
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4028533