Synthesis and recognition properties of calix[4]arene semitubes as ditopic hosts for N-alkylpyridinium ion pairs
Vita, Francesco; Vorti, Michela; Orlandini, Guido; Zanichelli, Valeria; Massera, Chiara; Ugozzoli, Franco; Arduini, Arturo; Secchi, Andrea; CrystEngComm 18 (2016) 5017–; doi:10.1039/C6CE00268D

data_7224962
_publ_section_title
;
 Synthesis and recognition properties of calix[4]arene semitubes as
 ditopic hosts for N-alkylpyridinium ion pairs
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5017
_journal_paper_doi               10.1039/C6CE00268D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C70 H70 Cl6 O8'
_chemical_formula_weight         1251.96
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.109(8)
_cell_angle_beta                 104.063(8)
_cell_angle_gamma                102.422(7)
_cell_formula_units_Z            2
_cell_length_a                   15.1140(10)
_cell_length_b                   19.2540(10)
_cell_length_c                   12.0360(10)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      18
_cell_volume                     3170.8(4)
_computing_cell_refinement       'DIPCHIGE software package 2004'
_computing_data_collection       'DIPCHIGE software package 2004'
_computing_data_reduction        DIFAU92
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR94
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 1keV
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       'scintil counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12566
_diffrn_reflns_theta_full        70.26
_diffrn_reflns_theta_max         70.26
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    2.915
_exptl_absorpt_correction_T_max  1.11
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick column'
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3134
_refine_ls_wR_factor_ref         0.3501
_reflns_number_gt                6108
_reflns_number_total             11963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00268d1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224962--7224963.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7224962