α,ω-Alkanediyldiammonium dications sealed within calix[5]arene capsules with a hydrophobic bayonet-mount fastening
Brancatelli, Giovanna; Gattuso, Giuseppe; Geremia, Silvano; Manganaro, Nadia; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pisagatti, Ilenia; CrystEngComm 17 (2015) 7915–; doi:10.1039/C5CE01558H

data_7222367
_publ_section_title
;
 \a,\w-Alkanediyldiammonium dications sealed within calix[5]arene capsules
 with a hydrophobic bayonet-mount fastening
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7915
_journal_paper_doi               10.1039/C5CE01558H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C81 H109 O15, 0.5(C12 H30 N2), 2.75(C2 H3 F3 O)'
_chemical_formula_sum            'C92.5 H134.25 F8.25 N O17.75'
_chemical_formula_weight         1701
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc13w4w0
_audit_creation_date             2015-07-26T20:31:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-26 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.54(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.590(10)
_cell_length_b                   16.930(10)
_cell_length_c                   25.77(2)
_cell_measurement_reflns_used    13054
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      29.954
_cell_measurement_theta_min      7.286
_cell_volume                     9846(11)
_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    'SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_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     0.8856
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_number            12638
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        29.954
_diffrn_reflns_theta_max         29.954
_diffrn_reflns_theta_min         7.286
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       spear-shaped
_exptl_crystal_F_000             3650
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1170
_refine_ls_number_reflns         12638
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1187
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1959P)^2^+10.3603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3095
_refine_ls_wR_factor_ref         0.3476
_reflns_Friedel_coverage         0
_reflns_number_gt                8222
_reflns_number_total             12638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01558h2.cif
_cod_data_source_block           TBU4_C12
_cod_depositor_comments
'Adding full bibliography for 7222366--7222368.cif.'
_cod_original_formula_sum        'C92.50 H134.25 F8.25 N O17.75'
_cod_database_code               7222367
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              7886