Selective recognition of biogenic amine hydrochlorides by heteroditopic dihomooxacalix[4]arenes
Gattuso, Giuseppe; Notti, Anna; Parisi, Melchiorre F.; Pisagatti, Ilenia; Marcos, Paula Maria; Ascenso, José Rosário; Brancatelli, Giovanna; Geremia, Silvano; New J. Chem. 39 (2015) 817–; doi:10.1039/C4NJ01423E

data_7054585
_publ_section_title
;
 Selective recognition of biogenic amine hydrochlorides by heteroditopic
 dihomooxacalix[4]arenes
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              817
_journal_paper_doi               10.1039/C4NJ01423E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C150.6 H206.4 N8 O14.6'
_chemical_formula_weight         2362.72
_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
_audit_block_doi                 10.5517/cc12w919
_audit_creation_date             2014-11-27T13:41:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-11-27 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                70.56(3)
_cell_angle_beta                 86.08(3)
_cell_angle_gamma                87.57(4)
_cell_formula_units_Z            2
_cell_length_a                   15.65(1)
_cell_length_b                   17.82(1)
_cell_length_c                   26.44(2)
_cell_measurement_reflns_used    13719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.457
_cell_measurement_theta_min      0.806
_cell_volume                     6936(8)
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_number            13719
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        20.5
_diffrn_reflns_theta_max         20.457
_diffrn_reflns_theta_min         0.806
_exptl_absorpt_coefficient_mu    0.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       block
_exptl_crystal_F_000             2565.6
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.06
_refine_ls_extinction_coef       0.0188(13)
_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   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1490
_refine_ls_number_reflns         13714
_refine_ls_number_restraints     158
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1594
_refine_ls_R_factor_gt           0.1288
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1525P)^2^+13.9040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3366
_refine_ls_wR_factor_ref         0.3641
_reflns_number_gt                9419
_reflns_number_total             13714
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj01423e2.cif
_cod_data_source_block           PM2
_cod_depositor_comments          'Adding full bibliography for 7054585.cif.'
_cod_original_cell_volume        6934(8)
_cod_original_formula_sum        'C150.60 H206.40 N8 O14.60'
_cod_database_code               7054585
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   1