Picturing the induced fit of calix[5]arenes upon n-alkylammonium cation binding
Gattuso, Giuseppe; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pilati, Tullio; Terraneo, Giancarlo; CrystEngComm 14 (2012) 2621–; doi:10.1039/c2ce06719f

data_7207658
_publ_section_title
;
 Picturing the induced fit of calix[5]arenes upon n-alkylammonium cation
 binding
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2621
_journal_paper_doi               10.1039/c2ce06719f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C85 H120 O15, C7 H8'
_chemical_formula_sum            'C92 H128 O15'
_chemical_formula_weight         1473.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.795(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.583(2)
_cell_length_b                   27.006(4)
_cell_length_c                   23.412(4)
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.37
_cell_volume                     8779(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E.,
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006).
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXTL
_computing_structure_refinement
'SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)'
_computing_structure_solution
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L.,
Giacovazzo, C., Polidori, G. & Spagna, R. (2003).
J. Appl. Cryst. 36, 1103.)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         15443
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                10019
_reflns_number_total             15443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce06719f.txt
_cod_data_source_block           re291lt
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207658