Calix[4]pyrroles bearing proximally meso-meso linking straps: synthesis and anion binding properties
Ja-Young Park; Kamil Skonieczny; Naoki Aratani; Atsuhiro Osuka; Daniel T. Gryko; Chang-Hee Lee; Chem.Commun. 48 (2012) 8060–; doi:10.1039/c2cc33537a

data_7108136
_publ_section_title
;
 Calix[4]pyrroles bearing proximally meso-meso linking straps: synthesis
 and anion binding properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              8060
_journal_paper_doi               10.1039/c2cc33537a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C54 H68 N4 O4, C H4 O, C Cl3 '
_chemical_formula_sum            'C56 H72 Cl3 N4 O5'
_chemical_formula_weight         987.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                72.935(3)
_cell_angle_beta                 78.389(3)
_cell_angle_gamma                68.038(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7904(6)
_cell_length_b                   12.5321(6)
_cell_length_c                   19.6483(10)
_cell_measurement_reflns_used    10855
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.01
_cell_measurement_theta_min      3.92
_cell_volume                     2560.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1997
_diffrn_reflns_av_sigmaI/netI    0.2561
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21173
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.9052
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_gt           0.1251
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1254P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2857
_refine_ls_wR_factor_ref         0.3635
_reflns_number_gt                2185
_reflns_number_total             7406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33537a.txt
_cod_data_source_block           01130chl
_cod_database_code               7108136