Guest-length driven high fidelity self-sorting in supramolecular capsule formation of calix[5]arenes in water
Pisagatti, Ilenia; Barbera, Lucia; Gattuso, Giuseppe; Parisi, Melchiorre F.; Geremia, Silvano; Hickey, Neal; Notti, Anna; Organic Chemistry Frontiers 6 (2019) 3804–; doi:10.1039/C9QO01188A

data_1555217
_publ_section_title
;
 Guest-length driven high fidelity self-sorting in supramolecular capsule
 formation of calix[5]arenes in water
;
_journal_issue                   22
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3804
_journal_paper_doi               10.1039/C9QO01188A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C63  H86  O30  Na5  S5'
_chemical_formula_sum            'C63.25 H86 Na5 O29.95 S5'
_chemical_formula_weight         1600.77
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-07-19T14:00:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-19 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                99.044(6)
_cell_angle_beta                 97.039(18)
_cell_angle_gamma                99.079(11)
_cell_formula_units_Z            2
_cell_length_a                   12.150(2)
_cell_length_b                   12.2260(15)
_cell_length_c                   26.113(4)
_cell_measurement_reflns_used    29405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      0.79
_cell_measurement_wavelength     0.7
_cell_volume                     3739.3(10)
_computing_cell_refinement       'XDS (Kabasch, 2010)'
_computing_data_collection       'Elettra XRD1 Synchrotron Data Collection SW'
_computing_data_reduction        XDS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39350
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.546
_diffrn_reflns_theta_min         0.787
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.049(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   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         39350
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.1449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1469P)^2^+22.9882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.37
_refine_ls_wR_factor_ref         0.3778
_reflns_Friedel_coverage         0
_reflns_number_gt                34261
_reflns_number_total             39350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo01188a2.cif
_cod_data_source_block           shelx
_cod_database_code               1555217
_shelx_res_checksum              22018
_shelx_hkl_checksum              50309