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_7207659
_publ_section_title
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 Picturing the induced fit of calix[5]arenes upon n-alkylammonium cation
 binding
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_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, C4 H12 N 1+, I3 1-'
_chemical_formula_sum            'C89 H132 I3 N O15'
_chemical_formula_weight         1836.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.43(2)
_cell_angle_beta                 100.11(2)
_cell_angle_gamma                90.91(2)
_cell_formula_units_Z            4
_cell_length_a                   14.553(4)
_cell_length_b                   21.508(3)
_cell_length_c                   31.576(8)
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.73
_cell_measurement_theta_min      2.27
_cell_volume                     9725(4)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 2000 CCD diffractometer'
_diffrn_measurement_method       '\w and \f 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61426
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2744
_refine_ls_number_reflns         20282
_refine_ls_number_restraints     2375
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+10.8046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                12507
_reflns_number_total             20282
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce06719f.txt
_cod_data_source_block           re269
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        9723(4)
_cod_database_code               7207659