Encapsulation of biogenic polyamines by carboxylcalix[5]arenes: when solid-state design beats recognition in solution
Brancatelli, Giovanna; Gattuso, Giuseppe; Geremia, Silvano; Manganaro, Nadia; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pisagatti, Ilenia; CrystEngComm 18 (2016) 5012–; doi:10.1039/C6CE00468G

data_7224922
_publ_section_title
;
 Encapsulation of biogenic polyamines by carboxylcalix[5]arenes: when
 solid-state design beats recognition in solution
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5012
_journal_paper_doi               10.1039/C6CE00468G
_journal_volume                  18
_journal_year                    2016
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_symmetry_space_group_name_Hall  '-P 2n 2c'
_symmetry_space_group_name_H-M   'P c a n'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1k2k9h
_audit_creation_date             2015-10-20T17:58:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-10-20 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.191
_cell_volume                     18444(15)
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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
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_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'
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3666
_refine_ls_wR_factor_ref         0.4113
_reflns_Friedel_coverage         0
_reflns_number_gt                9565
_reflns_number_total             16926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00468g2.cif
_cod_data_source_block           for_sub
_cod_depositor_comments
'Adding full bibliography for 7224922--7224923.cif.'
_cod_original_cell_volume        18444(18)
_cod_original_formula_sum        'C89.90 H138.60 F6.60 N2 O9.20'
_cod_database_code               7224922
_shelx_estimated_absorpt_t_min   0.991
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_shelx_res_checksum              94958